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| Commit | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| c5411e0 (0) | OK | empty | Ole Schütt | Docker: Migrate ssmp test to CMake |
| 3ae08ec (-1) | Ole Schütt | Docker: Add libxsmm and spglib to Ubuntu based tests | ||
| ee725ff (-2) | OK | empty | Hans Pabst | dbm: leverage MPI_Alloc_mem/MPI_Free_mem (#3413) |
| be1f588 (-3) | OK | empty | Hans Pabst | abc_contract_xsmm code cleanup and comments |
| f30e229 (-4) | Ole Schütt | Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake | ||
| 1bee5d4 (-5) | Matthias Krack | Add -ld_classic linker flag only for Darwin arm64 | ||
| 9843133 (-6) | OK | empty | Matthias Krack | Add -ld_classic linker flag for Darwin-arm64 |
| 3e3454a (-7) | Matthias Krack | Stay with gcc version 13 for the time being | ||
| 3b1562d (-8) | OK | empty | Matthias Krack | OpenBLAS 0.3.26 -> 0.3.27 |
| 1425fcd (-9) | OK | empty | Frederick Stein | PW: Push FFT normalization downstream |
| 2547ecc (-10) | Frederick Stein | PW: Use constants to pass FFT direction | ||
| e14b23f (-11) | Frederick Stein | PW: Drop non-cartesian communicator in favor of the cartesian one | ||
| 1295dfb (-12) | Frederick Stein | Merge pw_grid_create and pw_grid_setup | ||
| 20da4d9 (-13) | OK | empty | dependabot[bot] | Bump jinja2 from 3.1.3 to 3.1.4 in /tools/precommit |
| a98737d (-14) | dependabot[bot] | Bump werkzeug from 3.0.1 to 3.0.3 in /tools/precommit | ||
| e39d237 (-15) | OK | empty | Hans Pabst | * Removed reductions determining buffer-sizes and removed initial allocation at call-side - Determining any maximum buffer-size at call-side removed. - Allocation at call-side removed. |
| 9381559 (-16) | Hans Pabst | * Allocate work buffers internal to abc_contract_xsmm - Determining any maximum buffer-size at call-side can be removed later - Allocation at call-side can be removed later | ||
| ba355aa (-17) | Hans Pabst | * Internalize allocation in abc_contract_xsmm - Deallocate ccp_buffer and cpp_buffer in principle (ALLOCATABLEs are deallocated when scope of declaration is left). - Code/format cleanup. * TODO - Adjust abc_contract_xsmm to always follow an optimal contraction flow (independent of buffer size). - Investigate abc_contract_xsmm to optionally write final result right away (flexible stride). - Investigate combining abc_contract_xsmm and abc_contract. | ||
| f937018 (-18) | Ole Schütt | Docker: Upgrade CMake test to Ubuntu 24.04 | ||
| 374b731 (-19) | OK | empty | Ole Schütt | Docker: Migrate minimal test to CMake |
| 1aa8b44 (-20) | Ole Schütt | Fix version in CMakeLists.txt | ||
| db03bd3 (-21) | Ole Schütt | Docker: Migrate GCC tests to CMake | ||
| b1f098b (-22) | OK | empty | Ole Schütt | Fix conventions after upgrade to GCC 13 |
| aeba166 (-23) | OK | empty | Hans Pabst | Optimal contraction flow in ab_contract |
| 4b87d2f (-24) | Mia Schambeck | Fix small typo in spectral function code | ||
| 2a57904 (-25) | Ole Schütt | Fix doxygen build | ||
| 95a2470 (-26) | Hans Pabst | Reduced intermediate/temporary memory consumption of abc_contract | ||
| 908860e (-27) | OK | empty | Hans Pabst | Fixed leading dimensions of #3380 in BLAS based code-path (#3388) |
| fef33bd (-28) | Ole Schütt | Docker: Fix i386 test | ||
| 41b088e (-29) | OK | empty | Ole Schütt | Dashboard: Add test for GCC 13 |
| 7137784 (-30) | Ole Schütt | Regtesting: Handle unparsable results | ||
| 4dbdcdf (-31) | Ole Schütt | precommit: Upgrade to Ubuntu 24.04 | ||
| 2872709 (-32) | Ole Schütt | Docker: Upgrade to Ubuntu 24.04 | ||
| 3add494 (-33) | OK | empty | Mathieu Taillefumier | [PWDFT] SIRIUS returns -T S for the entropic term |
| b92d9c7 (-34) | Hans Pabst | Revised tensor contractions (#3380) | ||
| db3ef62 (-35) | OK | empty | Juerg Hutter | Check for not supported stress tensor in TDDFT (#3377) |
| 25edd69 (-36) | Hans Pabst | DBM: OpenCL implementation (#3375) | ||
| 17d3be3 (-37) | Hans Pabst | Extra argument about number of repetitions of a kernel | ||
| 6a2e663 (-38) | OK | empty | Cristian Le | Add Badges! |
| 9dbea54 (-39) | OK | empty | Logan Ward | Introduce SETPOSFILE as a command in cp2k_shell |
| 613b5c7 (-40) | marcella | EMD: output (#3373) | ||
| cd0efa8 (-41) | IlyaFed | Remove regtest for print Wannier and Cube in LOW SPIN ROKS | ||
| f75843a (-42) | IlyaFed | Set CPABORT to PRINT MO_CUBES and WANNIER_CENTERS in the LOW SPIN ROKS method | ||
| 94519a5 (-43) | IlyaFed | Fixed an error in the output of MO for ROKS | ||
| 34ef472 (-44) | OK | empty | Hans Pabst | Accept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90 |
| 632bbc2 (-45) | OK | empty | Juerg Hutter | HFXLR using erfx/x potential (#3370) |
| ccc2433 (-46) | Cristian Le | Synchronize with Fedora downstream | ||
| 7a36141 (-47) | Ole Schütt | Toolchain: Verify checksum of DeePMD tar-ball | ||
| b279b6b (-48) | OK | empty | Matthias Krack | Intel oneapi-hpckit 2023.2.1 -> 2024.0.1 |
| b75b835 (-49) | Andrey Sinyavskiy | TODO comment | ||
| df33e8b (-50) | Andrey Sinyavskiy | pretty | ||
| b813477 (-51) | Andrey Sinyavskiy | Two new subroutines which give correct determinant signs even in parallel environment with any number of ranks and threads | ||
| adfb00c (-52) | OK | empty | Hans Pabst | Slightly revised build_3c_integrals (#3360) |
| 1f285aa (-53) | OK | empty | Hans Pabst | Better leverage mathconstants module (#3359) |
| b195825 (-54) | OK | empty | Frederick Stein | MP2: Fix block size |
| e7e05ae (-55) | OK | empty | Mia Schambeck | Add option to export GW spectral function only for specific levels |
| fc01726 (-56) | dependabot[bot] | Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit | ||
| 1a29073 (-57) | OK | empty | marcella | E-field restart and output (#3354) |
| e5fdd81 (-58) | OK | empty | Frederick Stein | AS: Add truncated Coulomb potential |
| 0f64430 (-59) | Frederick Stein | AS: Perform second contraction step with FM instead of DBCSR | ||
| b977e33 (-60) | OK | empty | Andreas Knüpfer | Fix format in benchmark input file |
| 10d5862 (-61) | OK | empty | Ole Schütt | Manual: Add support for youtube videos |
| 0c0c0a7 (-62) | Matthias Krack | Update arch files | ||
| 1b0cf29 (-63) | OK | empty | Matthias Krack | Remove false warning |
| 2ed94b8 (-64) | OK | empty | Frederick Stein | Remove BROYDEN_MIXING_NEW option (#3346) |
| 3204c26 (-65) | Matthias Krack | Sync pseudopotential database files with cp2k-data repository | ||
| f529a54 (-66) | OK | empty | Matthias Krack | Fix logic |
| bfb26d4 (-67) | Matthias Krack | Check first if file exists | ||
| 58e3e09 (-68) | OK | empty | Cristian Le | fedora: Optimize builds (#3268) |
| 30f14bb (-69) | OK | empty | Matthias Krack | Update arch files |
| d886f95 (-70) | Matthias Krack | HDF5 rollback to version 1.14.2 | ||
| e659f8d (-71) | Matthias Krack | Update Darwin arch file for HDF5 | ||
| 1fff5d3 (-72) | Matthias Krack | Add libsz only if available | ||
| d9129d6 (-73) | Matthias Krack | HDF5 1.14.2 -> 1.14.3; use cmake | ||
| 18d5567 (-74) | Cristian Le | Update spack spglib | ||
| bc51660 (-75) | Cristian Le | Use upstream spglib interface | ||
| e73a9c7 (-76) | BelizSertcan | Improve element comparison in reftraj | ||
| 7e88900 (-77) | Rocco Meli | Upgrade to DLA-Future 0.4.0 | ||
| 0de0cc2 (-78) | OK | empty | Matthias Krack | Change build type for spglib from Release to RelWithDebInfo |
| a9c8be5 (-79) | Matthias Krack | CMake 3.28.1 -> 3.29.0 | ||
| 330c21a (-80) | OK | empty | Mia Schambeck | Fix spectral function for evGW0 |
| e998838 (-81) | Taillefumier Mathieu | [PWDFT] Print the free energy (#3336) | ||
| f7c1873 (-82) | OK | empty | Max Graml | BSE: Fix conventions |
| e3caab8 (-83) | OK | empty | Ole Schütt | Adjust 5 regtests |
| 05e7fda (-84) | OK | empty | Max Graml | Add methods section for Bethe-Salpeter |
| 719f941 (-85) | Mathieu Taillefumier | [cmake] Fix a typo | ||
| ffcbeb7 (-86) | OK | empty | dependabot[bot] | Bump black from 23.11.0 to 24.3.0 in /tools/precommit |
| 0cb0118 (-87) | OK | empty | Matthias Krack | Drop spglib in gcc8 test |
| c107214 (-88) | Matthias Krack | Disable SPGLIB tests | ||
| 2b5f929 (-89) | Matthias Krack | SPGLIB 1.16.2 -> 2.3.1 | ||
| aa4adac (-90) | OK | empty | Hans Pabst | DBM: introduced OpenCL support (#3321) |
| b59d163 (-91) | Hans Pabst | Legacy build_dbcsr cleanup (#3319) | ||
| ae6dcbd (-92) | OK | empty | Juerg Hutter | TDDFT State Following (#3320) |
| 14aa9ca (-93) | OK | empty | Alfio Lazzaro | Update DBCSR |
| 4b070db (-94) | OK | empty | Hans Pabst | Offload: support OpenCL |
| 5f6c7e9 (-95) | OK | empty | Matthias Krack | Tiled-MM v2.2 -> v2.3 |
| cebb65e (-96) | OK | empty | Matthias Krack | OpenBLAS 0.3.25 -> 0.3.26 |
| 5975982 (-97) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 21952e7 (-98) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 52048db (-99) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 9f42ed8 (-100) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| 13b5917 (-101) | Matthias Krack | Update arch file (disentangle spla and sirius build) | ||
| ded7274 (-102) | OK | empty | Hans Pabst | DBM: introduced command line options for miniapp and adjusted some code format |
| 990486a (-103) | OK | empty | Ole Schütt | Fix deadlock in build_core_ppnl |
| 2814a74 (-104) | Ole Schütt | BSE: Fix conventions | ||
| 183cd10 (-105) | OK | empty | Ole Schütt | Disable ELPA for tests/QS/regtest-almo-2/ion-pair.inp |
| 6a30819 (-106) | Max Graml | Bethe Salpeter equation for molecules (#3308) | ||
| cdee4f2 (-107) | OK | empty | Matthias Krack | Include SpLA lib explicitly |
| 8976884 (-108) | Juerg Hutter | Remove auto basis option for ADMM (#3307) | ||
| 2204749 (-109) | OK | empty | marcella | bug fix in reading a repeated input keyword (#3304) |
| dca71f4 (-110) | OK | empty | Juerg Hutter | Improve TDDFPT output for MD and state following (#3302) |
| 0833382 (-111) | OK | empty | marcella | projection on reference in RTP (#3298) |
| dd7ddc2 (-112) | OK | empty | Juerg Hutter | Bug fix tapering function for HFX LR (#3300) |
| 8b9dca2 (-113) | Andre Borrfors | fixed typo in density print key | ||
| 9dbc35b (-114) | OK | empty | BelizSertcan | option to change the unit of HFXLR cutoff radius (#3295) |
| 38a20dc (-115) | OK | empty | Ole Schütt | Rename reference Graml2023 to Graml2024 |
| 7c94dfa (-116) | André Nyberg Borrfors | restructure E_DENSITY_CUBE printing procedure and default behavior (#3289) | ||
| 5d0137b (-117) | OK | empty | Hans Pabst | Fixed some typos in code comments and abort messages |
| 17b9f55 (-118) | Hans Pabst | Make use of SIMD directives | ||
| b664c11 (-119) | Hans Pabst | Various smaller fixes or improvements | ||
| 39d9274 (-120) | JWilhelm | update reference Graml2023 | ||
| de63a46 (-121) | JWilhelm | Adjust TEST_FILES for printing the GW eigenvalues for a reduced number of k-points | ||
| 622040b (-122) | JWilhelm | use k <-> -k symmetry to reduce k-points for GW DOS and LDOS | ||
| b765ff6 (-123) | Hans Pabst | Avoid invariant hash-calculation. | ||
| 904d571 (-124) | OK | empty | Juerg Hutter | Primitives for MinBas expansion can be set in input (#3288) |
| 45cb7bc (-125) | OK | empty | Andre Borrfors | add option to ignore core charge when printing density cube |
| 613b517 (-126) | OK | empty | Ole Schütt | Manual: Update description of xc section |
| 39e565f (-127) | Ole Schütt | Manual: Set TOC maxdepth=2 in subfolder indexes | ||
| a608be7 (-128) | Ole Schütt | Stabilize tests/QS/regtest-almo-2/ion-pair.inp | ||
| 1242c8f (-129) | Ole Schütt | Increase ScaLAPACK default block size to 64 | ||
| 5417965 (-130) | OK | empty | Ole Schütt | Fist: Fix segfault for systems without dihedrals |
| 0f47048 (-131) | OK | empty | Ole Schütt | Manual: Create folder for Optical Spectroscopy |
| 143fc55 (-132) | Ole Schütt | Manual: Create folder for Hartree-Fock Exchange | ||
| 4c9fa10 (-133) | Ole Schütt | Manual: Add placeholder page for Delta SCF method | ||
| 5fc55b2 (-134) | Ole Schütt | Manual: Migrate howto:rtp_field_xas from wiki (Orig. Author: Guillaume Le Breton) | ||
| 88f4f8a (-135) | Ole Schütt | Manual: Migrate howto:delta_kick from wiki (Orig. Author: Guillaume Le Breton) | ||
| 091ac2d (-136) | Ole Schütt | Manual: Create folder for X-Ray Spectroscopy | ||
| 9fa292d (-137) | OK | empty | Juerg Hutter | Stop calculation if nl-vdW functionals are requested for Energy Correction (#3278) |
| 47690d8 (-138) | OK | empty | Juerg Hutter | Uncontracted basis option for HFXSR (#3276) |
| d3f223a (-139) | OK | empty | Matthias Krack | cp2k -> cp2k_shell |
| 3c67c05 (-140) | Matthias Krack | New ASE config file syntax and default name | ||
| 5657867 (-141) | Juerg Hutter | TDA Kernel methods (#3273) | ||
| 7d0f9bf (-142) | OK | empty | Rocco Meli | Use computed eigenvectors instead of required eigenvectors to determine ScaLAPACK fallback (#3270) |
| 41a4030 (-143) | OK | empty | Frederick Stein | Fix conventions (#3272) |
| 728ff8f (-144) | OK | empty | Matthias Krack | Line length shortened |
| ac3fa93 (-145) | Matthias Krack | Code simplified and hint added | ||
| 7eeddba (-146) | OK | empty | Frederick Stein | Fix branches to calculate dot products of grids |
| aae5287 (-147) | Frederick Stein | Convert implicit type conversions to explicit ones Prevents bugs with the Intel compiler on several threads | ||
| c91d761 (-148) | Frederick Stein | Make poisson solver more flexible regarding auxiliary densities similar to what was already available | ||
| 89c9722 (-149) | Frederick Stein | Fix GPU build | ||
| 7da0ce1 (-150) | Frederick Stein | Remove pw_transfer in favor of an interface | ||
| 5b5dd0e (-151) | Frederick Stein | Remove REALSPACE and RECIPROCALSPACE | ||
| 3ee6439 (-152) | Frederick Stein | Remove REALDATA3D | ||
| 383c4fa (-153) | Frederick Stein | Convert all C1D grids | ||
| 8bd29a5 (-154) | Frederick Stein | Redirect intermediate routines to the new ones, Convert R1D and C3D entirely | ||
| 29fe219 (-155) | Frederick Stein | Add new pw types, adjust different interfaces | ||
| 9ca7d5e (-156) | Cristian Le | Add Fedora packaging via packit | ||
| ac0226e (-157) | OK | empty | Juerg Hutter | Ge-At MOLOPT UZH basis sets update (#3266) |
| e2c8b65 (-158) | Mathieu Taillefumier | [SIRIUS] fix invalid memory access | ||
| 99544d1 (-159) | OK | empty | Juerg Hutter | Current (#3264) |
| 38c209c (-160) | OK | empty | Juerg Hutter | Update README.md |
| 14e4311 (-161) | OK | empty | Andre Borrfors | added print key for RTP/EMD energy components |
| 5b318d8 (-162) | Taillefumier Mathieu | Fix uninitialized variable (#3261) | ||
| 26e5994 (-163) | OK | empty | Matthias Krack | Fix arch file (add HDF5 explicitly) |
| 577b676 (-164) | OK | empty | Matthias Krack | Revert #3247 |
| 224389f (-165) | Matthias Krack | Adapt tolerances for testing | ||
| 0f1b82f (-166) | Rocco Meli | fix cmake relwithdebinfo build | ||
| 94016fe (-167) | Ole Schütt | Manual: Add links to RI-HFX page | ||
| 8dc197e (-168) | Ole Schütt | Docker: Fix i-PI test | ||
| a1add34 (-169) | Matthias Krack | Accelerate slow tests; add debug tags in output | ||
| 3fb1386 (-170) | Matthias Krack | Include DeePMD into testing | ||
| 1aa3ad7 (-171) | OK | empty | Matthias Krack | Drop testing of Sirius on Piz Daint (daint-gpu) |
| 8d2419c (-172) | Ole Schütt | MPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug | ||
| b8aa4e1 (-173) | abussy | Low-scaling post-HF documentation | ||
| f924fb4 (-174) | abussy | Fix minor RI-HFX forces bug | ||
| aa911b9 (-175) | Juerg Hutter | Enable density matrix and KS matrix output in DFTB/xTB (#3240) | ||
| 0e1ed63 (-176) | Matthias Krack | Update reference values | ||
| f016af2 (-177) | Matthias Krack | Do not change occupied MOs before printout | ||
| d90c47c (-178) | abussy | RI-HFX (incl. k-points) docs/tuto | ||
| d6c1e18 (-179) | robinzyb | update CP2K arch file with deepmd for Piz Daint, CSCS, GPU partition | ||
| 3754164 (-180) | Matthias Krack | Adapt tolerance | ||
| bfded9a (-181) | Ole Schütt | Toolchain: Add leak suppression for DeePMD | ||
| 22538ec (-182) | Matthias Krack | Print virtual orbital information with OT only after SCF convergence | ||
| d9ee689 (-183) | abussy | TDDFPT forces regtest update | ||
| 0907a84 (-184) | Matthias Krack | Update reference values | ||
| 3e3e97b (-185) | Matthias Krack | Fix #3217 (printout of eigenvalues and eigenvectors for unoccupied orbitals with OT) | ||
| d6703fd (-186) | abussy | Tighten TDDFPT force regtest input params | ||
| 8394fc1 (-187) | abussy | Updated ref values for HFX response forces | ||
| 1f648ed (-188) | Hsiaoyi Tsai | fix overlap derivatives (#3225) | ||
| a32efcc (-189) | Juerg Hutter | Update regtests (#3226) | ||
| bde1f30 (-190) | abussy | Clarify RI-HFXk input | ||
| e1e5a3e (-191) | Matthias Krack | Apply default indentation | ||
| 6b6e172 (-192) | Matthias Krack | Revise file extensions, use template as test input | ||
| f76adae (-193) | Matthias Krack | Indent @-directives and set them upercase | ||
| 233cc04 (-194) | Juerg Hutter | Bug fix screening in hfx_derivatives (#3221) | ||
| 54edd9b (-195) | OK | empty | Matthias Krack | Update arch files for SIRIUS 7.5.2 |
| dcfa1d5 (-196) | Matthias Krack | Add test inputs for common 3-site water models | ||
| 3b6314e (-197) | Matthias Krack | Introduce @FFTYPE directive | ||
| 141400e (-198) | Matthias Krack | Rename folder data/Fist to data/forcefield_section | ||
| 37739df (-199) | Frederick Stein | Update OpenMPI (#3216) | ||
| 6e730ce (-200) | Taillefumier Mathieu | PWDFT: Print the band gap and total energy | ||
| 75a566c (-201) | OK | empty | Ole Schütt | Manual: Add more links to placeholder pages |
| 60be3d2 (-202) | Ole Schütt | Manual: Migrate howto:resp from wiki (Orig. Author: Dorothea Golze) | ||
| e4dcdfe (-203) | Ole Schütt | Manual: Migrate howto:geometry_optimisation from wiki (Orig. Author: Lianheng Tong) | ||
| 34a199b (-204) | Ole Schütt | Manual: Migrate howto:langevin_regions from wiki (Orig. Author: Lianheng Tong) | ||
| 7b8daa9 (-205) | Ole Schütt | Manual: Migrate howto:xas_tdp from wiki (Orig. Author: Augustin Bussy) | ||
| df7e584 (-206) | Orion Poplawski | Allow setting CP2K_DATA_DIR | ||
| 1f31a16 (-207) | dependabot[bot] | precommit: Bump jinja2 from 3.1.2 to 3.1.3 | ||
| 45e4a22 (-208) | Futaki Haduki | Manual: Add DeePMD-kit documentation | ||
| d73a108 (-209) | Matthias Krack | Highlight section and keyword names with hyphens too | ||
| 48d3695 (-210) | OK | empty | abussy | ECP nuclear gradients |
| 644f5a7 (-211) | OK | empty | Sergey Chulkov | External potential: Do not re-parse potential function at each grid-point |
| 8485e0d (-212) | OK | empty | Jan-Robert Vogt | TDDFT+SOC: Fix oscillator strength within length and velocity representation |
| 9220113 (-213) | Ole Schütt | Manual: Prepare for new GW / BSE page | ||
| 9e76ba5 (-214) | OK | empty | Ole Schütt | Docker: Disable DeePMD for ARM64 test |
| 96ef312 (-215) | OK | empty | Ole Schütt | Slight refactoring of deepmd_wrapper.F |
| e2aab9b (-216) | Ole Schütt | Docker: Use Python virtual env for ASE test | ||
| c5db040 (-217) | OK | empty | abussy | Enable compilation without deepmd (unused arguments) |
| 38b08aa (-218) | OK | empty | Juerg Hutter | Bug fix for parallel runs: state following with ADDED_MOS (#3199) |
| 969d126 (-219) | Futaki Haduki | Add support for DeePMD | ||
| 0904149 (-220) | OK | empty | Ole Schütt | Increase development version after 2024.1 release |
| b4a17a5 (-221) | Ole Schütt | update to 2024 | ||
| c078969 (-222) | OK | empty | Ole Schütt | Manual: Touch up page names and titles |
| 8a6106c (-223) | Ole Schütt | Add missing initializer to post_scf_bandstructure_type | ||
| da658c2 (-224) | Ole Schütt | Docker: Add workaround for pika thread binding | ||
| 94ac44b (-225) | Ole Schütt | Regtesting: Use --bind-to none by default | ||
| bf6c9a4 (-226) | OK | empty | Jan Wilhelm | Print LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction) |
| ad61d0f (-227) | OK | empty | Matthias Krack | Update benchmark input (suppress abort) |
| d8a4189 (-228) | OK | empty | Rocco Meli | Docker: Speedup Spack build |
| afdde75 (-229) | Rocco Meli | cleanup old spack dockerfiles | ||
| fdb0e7a (-230) | OK | empty | abussy | Clearer ECP gradient abort messages |
| 7123f6c (-231) | OK | empty | Matthias Krack | OpenBLAS 0.3.24 -> 0.3.25 |
| 5e85b02 (-232) | Matthias Krack | CMake 3.27.6 -> 3.28.1 | ||
| 9dc6857 (-233) | OK | empty | Ole Schütt | Add 2b6ea5 to .git-blame-ignore-revs |
| 7614ada (-234) | abussy | Fix simplified ADMM input | ||
| 2b6ea54 (-235) | OK | empty | Ole Schütt | Format all input files |
| fafc004 (-236) | Ole Schütt | precommit: Add input file formatter | ||
| 1523242 (-237) | Ole Schütt | Remove/Rename/Tweak spurious input files | ||
| f30fb4d (-238) | Ole Schütt | Remove abandoned Spack files | ||
| 6ed950b (-239) | Rocco Meli | Add experimental support for DLA-Future eigensolver | ||
| 6157caa (-240) | OK | empty | Matthias Krack | Recover original warning text and add hint to abort text |
| acfada4 (-241) | Matthias Krack | Print only a warning on SCF convergence failure when the run is terminated by an external request | ||
| 4955cfc (-242) | OK | empty | abussy | Put libgrpp calls in OMP CRITICAL |
| 0dfeee1 (-243) | Ole Schütt | Drop support for NDEBUG | ||
| 49d8227 (-244) | Taillefumier Mathieu | Offload: Add support for MI300 and unified memory | ||
| 9ae2c5d (-245) | Matthias Krack | Switch to latest LIBGRPP version | ||
| c75b508 (-246) | OK | empty | Matthias Krack | Ignore SCF convergence failure for H2O benchmark |
| 459954f (-247) | Matthias Krack | Format Quickstep H2O benchmark input files | ||
| c6730e7 (-248) | Matthias Krack | Fix toolchain rebuild of libgrpp | ||
| 53bf319 (-249) | Matthias Krack | Update Piz Daint arch files (add libgrpp) | ||
| 939f964 (-250) | Frederick Stein | QMMM: Fix typos (#3166) | ||
| d9b93e4 (-251) | abussy | Fix libgrpp coding convention dashboard | ||
| c39adb1 (-252) | Andre Borrfors | small fix to printing E_DENSITY_CUBE%TOTAL_DENSITY | ||
| cddf796 (-253) | Matthias Krack | Update vim syntax file: include all alias names for keywords | ||
| d0d3542 (-254) | Matthias Krack | Update Darwin arch files (add libgrpp) | ||
| 7d8e3fb (-255) | Ole Schütt | MC: Make code less depend on the order of input sections | ||
| 472c987 (-256) | Matthias Krack | Update vim syntax file generation | ||
| 47e8414 (-257) | Ole Schütt | Docker: Copy logs into artifacts after failure | ||
| 530e040 (-258) | abussy | Minor cosmetic changes | ||
| 9f05a6a (-259) | Matthias Krack | Update arch files: add libgrpp | ||
| f1c1858 (-260) | Matthias Krack | Exclude libgrpp from gcc8 test | ||
| b7f057d (-261) | Matthias Krack | Ignore SCF convergence for the new ECP test inputs | ||
| 5725017 (-262) | Matthias Krack | Relax SCF convergence threshold | ||
| 6292a7e (-263) | Matthias Krack | Use the same EPS_SCF for inner and outer SCF loop | ||
| eb79250 (-264) | Matthias Krack | Fix remaining issues missing in patch file | ||
| e430776 (-265) | Matthias Krack | Abort run by default on SCF convergence failure | ||
| 2b286a5 (-266) | abussy | Enabling calculations with ECPs (libgrpp library) | ||
| 03c4f52 (-267) | OK | empty | Ole Schütt | Manual: Migrate howto:gemc from wiki |
| dfb5a55 (-268) | Ole Schütt | Manual: Migrate howto:ipi from wiki (Orig. Author: Jinggang Lan) | ||
| 91d9325 (-269) | Ole Schütt | Manual: Migrate howto:newtonx from wiki (Orig. Author: Anna Hehn) | ||
| f1c8d85 (-270) | Ole Schütt | Manual: Migrate howto:tddft from wiki (Orig. Author: Anna Hehn) | ||
| 2c6bf11 (-271) | Ole Schütt | Manual: Migrate howto:md from wiki | ||
| 052fbbe (-272) | Ole Schütt | Manual: Migrate howto:ic-qmmm from wiki (Orig. Author: Dorothea Golze) | ||
| cf4b0cc (-273) | Ole Schütt | Manual: Migrate howto:biochem_qmmm from wiki (Orig. Author: Dries Van Rompaey) | ||
| 9ae14ba (-274) | Ole Schütt | Manual: Add dummy page for QM/MM with Gromacs | ||
| 66b6900 (-275) | Ole Schütt | Manual: Add dummy page for NNP | ||
| 668feff (-276) | OK | empty | Ole Schütt | Manual: Add sub-directories to methods section |
| 85135fe (-277) | Ole Schütt | Docker: Install dependencies for CMake test via Spack | ||
| f5d7817 (-278) | OK | empty | Juerg Hutter | Energy decomposition:wq (#3146) |
| b263019 (-279) | OK | empty | Juerg Hutter | Add time and function value output to IBO localization (#3142) |
| 9aa0083 (-280) | Ole Schütt | Manual: Add keyword mentions | ||
| 5a98848 (-281) | Ole Schütt | Remove dependency on single-precision DBCSR matrices | ||
| 05a2402 (-282) | Juerg Hutter | Bug fixes for TDDFPT-Forces + kernel ADMM + X correction (#3141) | ||
| ddec052 (-283) | Ole Schütt | Adjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp | ||
| 845a3ae (-284) | OK | empty | Juerg Hutter | Initial guess: skip atomic calculation for ghost atoms (#3136) |
| 443e0b3 (-285) | OK | empty | Ole Schütt | Docker: Workaround Intel's expired key |
| 6a339c0 (-286) | Ole Schütt | Manual: Add default unit to keywords | ||
| d00e628 (-287) | Ole Schütt | Manual: Fix code blocks | ||
| 70cdbe9 (-288) | Jan Wilhelm | periodic G0W0+SOC also for open-shell | ||
| 0b3f9b5 (-289) | Juerg Hutter | Fix Convention Violations (#3133) | ||
| bbd14a5 (-290) | OK | empty | Juerg Hutter | SGP Potential refactoring (#3129) |
| 8529b7e (-291) | Ole Schütt | DBM: Avoid calling dgemm on zero-sized blocks | ||
| 5966127 (-292) | Jan Wilhelm | open-shell periodic GW (#3125) | ||
| 71ab6ed (-293) | Ole Schütt | precommit: Fix Python 3.6 incompatibility | ||
| 662b2c6 (-294) | OK | empty | Juerg Hutter | Remove debug code and CONTIGUOUS argument, update regtests (#3124) |
| 183bfa0 (-295) | OK | empty | Rocco Meli | Explicitly initialize HIP/CUDA before MPI |
| 65a7a05 (-296) | OK | empty | Ole Schütt | Manual: Migrate howto:allegro from wiki (Orig. Author: Gabriele Tocci) |
| 51cc14e (-297) | Ole Schütt | Manual: Migrate howto:gfn1xtb from wiki (Orig. Author: Anna Hehn) | ||
| 602c0e3 (-298) | Ole Schütt | Manual: Migrate howto:kg from wiki (Orig. Author: Samuel Andermatt) | ||
| 79ab519 (-299) | Ole Schütt | Manual: Migrate howto:gw from wiki (Orig. Author: Jan Wilhelm) | ||
| 641be0a (-300) | Ole Schütt | Manual: Migrate howto:mp2 from wiki | ||
| 4bf4354 (-301) | Ole Schütt | Manula: Add precommit check for biblio refs | ||
| 42e37ad (-302) | Ole Schütt | Manual: Fix equation in cdft page | ||
| c3608e6 (-303) | Juerg Hutter | 2nd/3rd functional derivatives for TDDFT forces: (#3122) | ||
| 39fc2fe (-304) | OK | empty | Ole Schütt | Manual: Migrate howto:cdft from wiki (Orig. Author: Nico Holmberg) |
| 3968f4c (-305) | Ole Schütt | Manual: Migrate howto:lrigpw from wiki (Orig. Author: Dorothea Golze) | ||
| 5bd7b2d (-306) | Ole Schütt | Manual: Enable some more MySt extensions | ||
| e1b64ec (-307) | OK | empty | Juerg Hutter | ADMM: input(short cuts) and output(write info to output) (#3118) |
| 79e6028 (-308) | OK | empty | Ilya Fedorov | Add regtests for ROKS: MO_CUBES & LOCALIZE WANNIER |
| 102fcf3 (-309) | Ilya Fedorov | Fix hardwired unit numbers | ||
| 463e7a9 (-310) | Ilya Fedorov | Fix another auto-format error | ||
| 4de6411 (-311) | Ilya Fedorov | Fixed several formatting errors | ||
| 9d884ae (-312) | Ilya Fedorov | Fix Wannier localization when using LOW SPIN ROKS. | ||
| 225305a (-313) | OK | empty | Juerg Hutter | Bug fix Mixed GPW/GAPW TDDFPT forces (#3116) |
| 9e23118 (-314) | OK | empty | Rocco Meli | Fix FFTW3 from MKL usage |
| 77c1cb7 (-315) | Juerg Hutter | TDDFPT GAPW forces: fix erroneous change (#3114) | ||
| eb5c80b (-316) | OK | empty | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3112) |
| 8cac2ee (-317) | Matthias Krack | Relocate check to make it independent of the chosen print level | ||
| c074904 (-318) | OK | empty | Juerg Hutter | TDDFPT forces for mixed GAPW/GPW (#3110) |
| 4431302 (-319) | Ole Schütt | precommit: Wrap Markdown lines after 100 characters | ||
| 090ed75 (-320) | Ole Schütt | precommit: Add mdformat-myst and upgrade package | ||
| e3caab9 (-321) | OK | empty | Ole Schütt | precommit: Fix Dockerfile |
| bfa4778 (-322) | Frederick Stein | PW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106) | ||
| 1df1199 (-323) | OK | empty | Frederick Stein | PW: Remove module pw/fast in favor of more generic copy routines (#3105) |
| ac71c10 (-324) | OK | empty | Matthias Krack | Build plumed with all modules by default |
| 14576fc (-325) | OK | empty | BelizSertcan | create TDDFPT%LINRES section (#3101) |
| 2f34a03 (-326) | Juerg Hutter | Another update of BASIS_MOLOPT_LnPP2 (#3102) | ||
| 164be73 (-327) | OK | empty | Juerg Hutter | Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100) |
| 44ddd71 (-328) | OK | empty | abussy | KP-RI-HFX| minor communication optimization for large systems |
| c510cb5 (-329) | Matthias Krack | Update dashboard | ||
| a01af14 (-330) | OK | empty | Matthias Krack | Remove space after flag |
| b4f1a25 (-331) | Matthias Krack | Use legacy sed symtax and add library | ||
| 5c4232f (-332) | Matthias Krack | Switch test from MPICH to OpenMPI | ||
| 1e070e5 (-333) | OK | empty | Juerg Hutter | GAPW TDDFPT Forces: bug fix in fxc term (#3094) |
| f7981f7 (-334) | Matthias Krack | Remove SINGLE_PRECISION_MATRICES keyword | ||
| aecd330 (-335) | OK | empty | Frederick Stein | MPI: Specify imported routines and constants with MPI_F08 |
| 635f2d5 (-336) | Frederick Stein | MPI: Add wrapper to MPI_Comm_Get_Attr | ||
| 1eb99f0 (-337) | OK | empty | tsaihsiaoyi | fix SIRIUS scripts for different sed on Darwin |
| ac343fd (-338) | Ole Schütt | Fix parsing of atom sites from CIF files | ||
| a1ef185 (-339) | Rocco Meli | Add short intro to Spack to documentation | ||
| 15d0661 (-340) | OK | empty | Orion Poplawski | Allow setting CMAKE_INSTALL_Fortran_MODULES |
| ab8d590 (-341) | Ole Schütt | precommit: Use Python venv | ||
| f866722 (-342) | Ole Schütt | Fix Python 3.12 warnings | ||
| ecebeaa (-343) | Ole Schütt | Adjust tolerance of QS/regtest-hfx/H2O-hfx-emd.inp | ||
| 2746553 (-344) | OK | empty | Ole Schütt | Docker: Remove old prod files |
| 86d4301 (-345) | Ole Schütt | Docker: Add CI-trigger for docs | ||
| 667ecb8 (-346) | OK | empty | Guillaume Le Breton | VG for EMD |
| b95f545 (-347) | Frederick Stein | Active space: Implement ERI calculation using half-transformed integrals (#3082) | ||
| 4b4a740 (-348) | Matthias Krack | Production docker files moved to new repository https://github.com/cp2k/cp2k-containers | ||
| 2e9ae7a (-349) | OK | empty | Taillefumier Mathieu | Docker files for spack stack |
| c03a135 (-350) | OK | empty | Ole Schütt | Manual: Add special treatment for XC_FUNCTIONAL sections |
| 73d5172 (-351) | Ole Schütt | Manual: Remove doctrees and sources from artifacts | ||
| f4ae0b7 (-352) | Orion Poplawski | Allow setting CP2K_CMAKE_SUFFIX to append to __cp2k_cmake_name | ||
| 61cc8ba (-353) | OK | empty | Rocco Meli | Allow usage of wrapper script when running regression tests with MPI |
| b3b72e1 (-354) | Jan Wilhelm | Latex formulae in input description, remove 2 keywords | ||
| b1e573e (-355) | OK | empty | dependabot[bot] | Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit |
| ed1be9b (-356) | Ole Schütt | Manual: Fix formatting of links | ||
| 25c905a (-357) | Ole Schütt | Manual: Fix github links for section descriptions | ||
| 8b7388f (-358) | Ole Schütt | Manual: Preserve timestamp of unchanged files | ||
| 3302655 (-359) | Taillefumier Mathieu | Use MKL implementation of fftw3 by default when mkl is found | ||
| 01090eb (-360) | Rocco Meli | Fix documentation for ELPA_FORCE_REDISTRIBUTE | ||
| 9df73a8 (-361) | Rocco Meli | Fix CMake test command message | ||
| 03ec598 (-362) | Ole Schuett | Docker: Add trigger_path to cmake target | ||
| aa8cc80 (-363) | Ole Schütt | Docker: Add regtests to CMake test | ||
| b85a701 (-364) | Rocco Meli | Fix MPI_F08 in CMake | ||
| d66e3bd (-365) | Ole Schütt | Manual: Convert HTML tags to Markdown | ||
| 8fbc8e1 (-366) | Ole Schütt | Manual: Fix formatting of code blocks | ||
| 9a01632 (-367) | Ole Schütt | Manual: Enable MathJax | ||
| 4e51c62 (-368) | Ole Schütt | Manual: Remove html_entity_table and switch to UTF-8 encoding | ||
| 73d2c19 (-369) | Matthias Krack | Fix docs | ||
| f6f3144 (-370) | Matthias Krack | Stabilise MD extrapolation tests 4 and 7 | ||
| a7a5de3 (-371) | Matthias Krack | Add description for CUDA | ||
| a3a2b52 (-372) | Matthias Krack | Update README.md | ||
| 1a41a8b (-373) | Matthias Krack | Add cross-links | ||
| 520b3d2 (-374) | Matthias Krack | Remove apptainer script from check list | ||
| 03e5f03 (-375) | Matthias Krack | Update README.md | ||
| ea9cb3f (-376) | Matthias Krack | Drop apptainer definition files | ||
| 5be5e38 (-377) | Matthias Krack | Update README.md | ||
| c6c6fae (-378) | Ole Schuett | Add two more commits to .git-blame-ignore-revs | ||
| 9ea6229 (-379) | Rocco Meli | Create .git-blame-ignore-revs | ||
| 25e21fa (-380) | Taillefumier Mathieu | [cmake] fix issues when cp2k is build with spack | ||
| f45a645 (-381) | Jan Wilhelm | new file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052) | ||
| 305ec33 (-382) | OK | empty | Matthias Krack | Filter invalid combinations |
| d53834f (-383) | abussy | KP-RI-HFX| minor bug fix | ||
| 715739a (-384) | hforbert | Helium-Solute NNP for interaction [cschran/lduran/hforbert] (#3043) | ||
| 54ae6c8 (-385) | Matthias Krack | Fix line break | ||
| fa3fd87 (-386) | Matthias Krack | Production docker files using CUDA and Intel | ||
| 60a40e8 (-387) | BelizSertcan | Linres: Add solver convergence warning | ||
| 152c9a1 (-388) | JWilhelm | fix: test G0W0 gap instead of DFT gap | ||
| 34a6a20 (-389) | JWilhelm | low-scaling peridioc: reduce memory consumption and computational cost of N^3 scaling step | ||
| 80abb51 (-390) | JWilhelm | remove regtest on restart which is not supported any more | ||
| 6b94574 (-391) | OK | empty | Juerg Hutter | IBO localization update, bug fix in fm lapack routines (#3042) |
| d5cf19b (-392) | OK | empty | Frederick Stein | Accelerate calculation of ERIs for active space calculations (#3040) |
| cd93926 (-393) | OK | empty | Matthias Krack | Remove redundant package from list |
| 0735bf4 (-394) | OK | empty | Juerg Hutter | Bug fix for TDDFT Triplet states with libxc functionals (#3032) |
| 5db0f86 (-395) | OK | empty | abussy | Specify units in HFX%INTERACTION_POTENTIAL input |
| 737e746 (-396) | OK | empty | Ole Schuett | RTP: Fix line truncation |
| a449e67 (-397) | Matthias Krack | Fix quotes; install OpenMPI | ||
| d9436a0 (-398) | Matthias Krack | Generate also production docker files for Intel | ||
| 6a02f61 (-399) | glb96 | fixing the core H for EMD | ||
| 188e445 (-400) | Guillaume Le Breton | Projection for EMD | ||
| 27cc8e4 (-401) | OK | empty | Matthias Krack | Add missing package |
| 53a226a (-402) | OK | empty | Matthias Krack | Update arch file |
| 689583f (-403) | Matthias Krack | Use FFTW libary from homebrew | ||
| 19fdd64 (-404) | OK | empty | abussy | Fix Dashboard (PSI, Merlin) |
| 1de2ab9 (-405) | abussy | RI-HFX| Some optimization | ||
| 9a6ee7d (-406) | OK | empty | Matthias Krack | Update Darwin arch files |
| bc0d893 (-407) | Juerg Hutter | ED: updates (#3022) | ||
| 1e516df (-408) | OK | empty | abussy | KP-RI-HFX| More optimization |
| 5b73edf (-409) | Matthias Krack | Try update HDF5 1.12.0 -> 1.14.2 | ||
| 21eaee0 (-410) | Juerg Hutter | Bug fix: GAPW TDDFPT Triplets with ADMM/XC-correction kernel (#3018) | ||
| cc008e2 (-411) | Ole Schütt | Docker: Upgrade to Mypy 1.5.1 | ||
| b0315a0 (-412) | Ole Schütt | Dashboard: Fix type annotations | ||
| 7c90856 (-413) | OK | empty | Ole Schuett | Add precommit check for spaces in multi-line strings |
| baebecf (-414) | OK | empty | JWilhelm | remove gw_types.F which is not needed any more |
| 3c55af5 (-415) | OK | empty | Juerg Hutter | Bug fix for TDDFPT-ADMM-GAPW-Xcorrection forces (#3012) |
| fb5fecc (-416) | Juerg Hutter | TDDFPT GAPW (#3011) | ||
| fc165b5 (-417) | Taillefumier Mathieu | [cmake] More modern ways to use cmake (partially) | ||
| e4f5572 (-418) | OK | empty | glb96 | Update WFN_MIX and RTP |
| 263bc55 (-419) | OK | empty | Matthias Krack | Consider move of do_regtest.py for master |
| 04dd428 (-420) | OK | empty | Ole Schütt | Move do_regtest.py into tests dir |
| c94756d (-421) | OK | empty | abussy | KP-RI-HFX| Minor performance optimization |
| ec59616 (-422) | BelizSertcan | HFX warning for KS sparsity (#3006) | ||
| 2bd8311 (-423) | OK | empty | Jan Wilhelm | Add initializers to post_scf_bandstructure_types.F |
| dfc5650 (-424) | OK | empty | Matthias Krack | GCC 13.1.0 -> 13.2.0 |
| 8e56853 (-425) | Beliz Sertcan | Warning message for shortcut and explicit XC functional usage (#3001) | ||
| 15eace7 (-426) | Matthias Krack | CMake 3.26.3 -> 3.27.6 | ||
| 37c1559 (-427) | Matthias Krack | Update arch files | ||
| 6a2264c (-428) | OK | empty | Jan Wilhelm | high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC |
| 6636911 (-429) | OK | empty | Ole Schütt | Docker: Make ASE test temp files available as artifacts |
| e26bbca (-430) | abussy | RI-HFX for K-points (with gradients and ADMM) | ||
| aacccca (-431) | OK | empty | Ole Schütt | DBM: Fix support for zero sized blocks |
| 00bd377 (-432) | OK | empty | Matthias Krack | Try an increase of NUM_THREADS: 64 -> 128 |
| b6ff973 (-433) | Matthias Krack | OpenBLAS 0.3.23 -> 0.3.24 | ||
| 7e52d8f (-434) | OK | empty | Matthias Krack | PLUMED 2.8.2 -> 2.9.0 |
| b3b5e33 (-435) | Orion Poplawski | Honor initial CMAKE_Fortran_FLAGS/FFLAGS | ||
| 92e6ae6 (-436) | Frederick Stein | Fix initialization issue with GCC8 and GCC9.3 (#2988) | ||
| 0473348 (-437) | Ole Schütt | Docs: Add Github links | ||
| 1e16acf (-438) | Ole Schütt | Docs: Outline methods section | ||
| 40996b0 (-439) | Ole Schütt | Docs: Migrate howto:pao-ml from wiki | ||
| 8e1ea28 (-440) | Ole Schütt | Manual: Add keyword deprecation notices | ||
| 96b3c5e (-441) | Ole Schütt | MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword | ||
| 113f45f (-442) | OK | empty | Matthias Krack | Add missing initialisations detected by the Intel compiler |
| a7e2fa4 (-443) | Matthias Krack | Fix conventions | ||
| e72bf4c (-444) | Guillaume Le Breton | Documentations update and user-friendly prints (#2976) | ||
| 0770867 (-445) | Guillaume Le Breton | Add tests for RTP and especially for VG implementation (#2977) | ||
| c980ceb (-446) | Frederick Stein | Fix TDDFPT restart (#2975) | ||
| e428996 (-447) | OK | empty | Matthias Krack | Fix forces output with REFTRAJ |
| 1f99e25 (-448) | Tianxiang Wang | Fix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated | ||
| de3ba62 (-449) | Frederick Stein | Workaround missing findloc function if GCC8 is used (#2972) | ||
| 3bcd6e6 (-450) | OK | empty | Mia Schambeck | Fix crash when using GW without calculating the spec |
| a72b41a (-451) | OK | empty | Matthias Krack | Suppress convention |
| 185b7b6 (-452) | OK | empty | Ole Schütt | Dashboard: Add README |
| 1788578 (-453) | glb96 | Fix occ nbr | ||
| b75a783 (-454) | OK | empty | Ole Schütt | Dashboard: Move weekly tests to the bottom |
| de3948f (-455) | FX Coudert | Darwin: libint2 requires -lstdc++ flag (#2966) | ||
| 5cf5c9b (-456) | OK | empty | Mia Schambeck | Add printing of spectral functions in GW codes |
| edf7f2f (-457) | OK | empty | Matthias Krack | Also log the reading of wfn restart files (#2960) |
| f67586f (-458) | OK | empty | Ole Schütt | Docker: Avoid compiling cp2k twice |
| 2e356e7 (-459) | Ole Schütt | Docker: Fix quoting of TESTOPTS | ||
| 130ab16 (-460) | Dr. Mathieu Taillefumier | [fft backend] Fix an error when __MKL=0 but __FFTW3=1. | ||
| ad1d17f (-461) | OK | empty | Ole Schütt | Dashboard: Reduce cadence of expensive tests |
| a647768 (-462) | Matthias Krack | Fix target CPU for OpenBLAS build on AMD Zen | ||
| 6aa93c4 (-463) | Taillefumier Mathieu | [cmake] Add cmake module for finding the cusolver library | ||
| 26828f2 (-464) | Ole Schütt | Fist: Add IMPROPERS keyword to CHARMM parser | ||
| ebc1004 (-465) | Ole Schütt | Fist: Increase atom type length in missing parameter message | ||
| 3f47a0c (-466) | Matthias Krack | Find HDF5 in system paths and prefer static libs (#2954) | ||
| c08aeba (-467) | OK | empty | Matthias Krack | Add missing libraries |
| 9ee5af4 (-468) | Ole Schütt | Docs: Add cross-references for sections | ||
| e49da1f (-469) | Matthias Krack | Turn HDF5 library to a general dependency | ||
| 967ffb2 (-470) | Stefano Battaglia | Fix compilation errors without HDF5 library (#2947) | ||
| 0f474a8 (-471) | Matthias Krack | Fix replication of Intel compiler flags | ||
| 0a8eaf6 (-472) | Frederick Stein | Use routines in pw_methods for some standard grid operations (#2939) | ||
| cd366a4 (-473) | OK | empty | Stefano Battaglia | Long-range quantum computing (WF) in short-range DFT embedding (#2924) |
| ce4b592 (-474) | Matthias Krack | Make functional selection case insensitive | ||
| 992aa92 (-475) | OK | empty | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) |
| 73942e2 (-476) | Matthias Krack | Fix for Intel compiler (suppress OpenMP for loop) | ||
| 118b17c (-477) | Juerg Hutter | GAPW_XC : TDDFT forces (#2940) | ||
| 069eaf4 (-478) | OK | empty | Juerg Hutter | GAPW TDDFPT more bug fixes (#2937) |
| 5d7e5d7 (-479) | Matthias Krack | Fix some INTENT attributes, remove unused variables | ||
| 48569ea (-480) | OK | empty | Matthias Krack | Switch to latest oneAPI HPC Toolkit version 2023.2.1 |
| 77ffc18 (-481) | Matthias Krack | Move flag for the selected Intel compiler to compiler command | ||
| b3253c9 (-482) | OK | empty | Matthias Krack | Fix brackets (#2935) |
| 1ba8f62 (-483) | OK | empty | Jan Wilhelm | Initialize integers |
| 19cf196 (-484) | Juerg Hutter | New Benchmark (small/medium) for different types of functionals (#2934) | ||
| e709bc9 (-485) | OK | empty | Juerg Hutter | GAPW TDDFPT (#2932) |
| 627b89b (-486) | OK | empty | Matthias Krack | Run checks for new python script |
| 04160cf (-487) | Matthias Krack | Apply make pretty | ||
| 331bfea (-488) | Matthias Krack | Extend docs for docker | ||
| 92ce83f (-489) | Matthias Krack | Update README.md | ||
| 666f65e (-490) | Matthias Krack | Add docker files for CP2K production containers | ||
| 5b04093 (-491) | OK | empty | Jan Wilhelm | GW: Add default initializers, remove gw_env_create, and fix double free |
| 5080151 (-492) | OK | empty | Matthias Krack | Avoid compiler warning |
| 719a49c (-493) | Frederick Stein | Refactor rs and pw grids (#2927) | ||
| 8ce3b69 (-494) | OK | empty | Jan Wilhelm | Initial commit of scalable, low-memory periodic GW |
| 229f47c (-495) | Matthias Krack | Adjust tolerances | ||
| d6c37dd (-496) | OK | empty | Matthias Krack | Fix typo |
| b331c57 (-497) | OK | empty | Matthias Krack | Fix convention: WRITE with hardcoded unit number |
| 95099fa (-498) | Ole Schütt | Docker: Upgrade to Fedora 38 | ||
| 73e002b (-499) | Ole Schütt | Docs: Fix cross-referencing | ||
| dfc25fd (-500) | OK | empty | Matthias Krack | Use year range in copyright |
| a7dbf55 (-501) | Matthias Krack | Fix keyword list entries with underscores | ||
| f437168 (-502) | Matthias Krack | Fix typo in variable name | ||
| 34dff94 (-503) | Ole Schütt | Docs: Add link to keywords in TOC | ||
| 6e11a35 (-504) | Ole Schütt | Docs: Touch up README | ||
| 3b58008 (-505) | OK | empty | Frederick Stein | Fix incorrect density gradients from collocation (#2916) |
| 281badb (-506) | Ole Schuett | Docs: Exclude README.md from Sphinx build | ||
| cc3649d (-507) | Ole Schuett | Docs: Add README | ||
| d1376dc (-508) | OK | empty | Matthias Krack | Compile QUIP for OpenMP |
| c9b6d17 (-509) | Matthias Krack | Prefer static library if available | ||
| edd4516 (-510) | OK | empty | Matthias Krack | Update arch files (ELPA 2023.05.001) |
| 1668dc7 (-511) | OK | empty | Frederick Stein | Fix dashboard (#2904) |
| 3c614b3 (-512) | abussy | XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom | ||
| b696fd2 (-513) | Juerg Hutter | Energy decomposition analysis (#2906) | ||
| 2f19cdf (-514) | Frederick Stein | Bump ELPA to version 2023.05.001 | ||
| 95f49a7 (-515) | Ole Schütt | Docker: Fix i-PI test | ||
| a909717 (-516) | Ole Schütt | Docs: Touch up generate_input_reference.py | ||
| e7df6e8 (-517) | abussy | Higher precision for new ADMM force regtests | ||
| da72331 (-518) | abussy | ADMM| Fix bugs in ADMMP and ADMMS forces/virial | ||
| f783b28 (-519) | Matthias Krack | Sort keywords in new manual and "ruff" script | ||
| 4773fc6 (-520) | Dr. Mathieu Taillefumier | [hip] bump version to 50300000 | ||
| 44530f2 (-521) | Matthias Krack | Update license dump | ||
| 2968ed4 (-522) | Frederick Stein | Add more initializers (#2896) | ||
| 28fd90e (-523) | Matthias Krack | Minor fixes | ||
| 416f200 (-524) | Matthias Krack | Fix indentation | ||
| 2adf4de (-525) | OK | empty | Anna Hehn | Pseudopotential for spin-orbit coupling for TDDFPT |
| aa92176 (-526) | OK | empty | Matthias Krack | Increase threshold for eigenvector orthonormality check if enabled |
| cf1be64 (-527) | Matthias Krack | Insert missing word | ||
| 38121ef (-528) | Matthias Krack | Add apptainer definition files for release 2023.2 | ||
| f008f64 (-529) | OK | empty | Ole Schütt | Docs: Remove XSLT-based manual |
| ad7b276 (-530) | Juerg Hutter | New default settings for regtesting with DEBUG (#2889) | ||
| e0de08f (-531) | Frederick Stein | Fix initializers (#2888) | ||
| 72113d5 (-532) | OK | empty | Frederick Stein | Add default initialization in HFX/WFC types (#2838) |
| 5f9ab2f (-533) | Ole Schütt | offload: Fix build for HIP_VERSION < 5.2 | ||
| 9e9c285 (-534) | Ole Schütt | Docs: Restore generation of vim plugin | ||
| 91069ae (-535) | Ole Schütt | Docs: Add favicon | ||
| ebf5b8b (-536) | OK | empty | Ole Schütt | Docs: Launch Sphinx-based manual |
| b72f727 (-537) | Ole Schütt | Docs: Add versions page | ||
| a86c0e5 (-538) | Ole Schütt | Docker: Restore Fedora test which got lost in 7b909a0 | ||
| de16073 (-539) | Matthias Krack | Minor arch file update | ||
| 85aa16b (-540) | Nils Holle | Add apptainer images for znver2 and znver3 | ||
| 047b44d (-541) | Juerg Hutter | Move all ScaLapack routines to the fm folder (#2882) | ||
| 75b52d3 (-542) | OK | empty | abussy | XAS_TDP| fix dipole matrix type in VELOCITY gauge |
| 3b45327 (-543) | Taillefumier Mathieu | offload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2 | ||
| bf5cdd7 (-544) | OK | empty | Ole Schütt | Fix typo in tools/manual/index.html |
| 83e41f0 (-545) | Ole Schütt | Docker: Skip libcp2k_unittest in prod builds | ||
| 1509dbb (-546) | Ole Schütt | Increase development version after 2023.2 release | ||
| 65cca6c (-547) | OK | empty | Ole Schütt | tddfpt: Add default initializers |
| 18d5c6e (-548) | OK | empty | Jan-Robert Vogt | SOC absorption for TDDFPT |
| 5764cc7 (-549) | Anna Hehn | GAPW excited-state forces | ||
| b8a1131 (-550) | OK | empty | Ole Schütt | fm: Fix uninitialized info in choose_eigv_solver |
| 35c8065 (-551) | Ole Schütt | fm: Add experimental support for cuSOLVERMp | ||
| 4978dca (-552) | Matthias Krack | Fix tests failing because of use_ref_cell | ||
| f3ef421 (-553) | OK | empty | Ole Schütt | Drop support for GCC 7 |
| 11d6cc0 (-554) | Matthias Krack | Fix OpenBLAS build for target generic | ||
| ed124d9 (-555) | OK | empty | glb96 | improve the precision of the population print |
| fca150d (-556) | Alfio Lazzaro | Update DBCSR to v2.6.0 (#2854) | ||
| fbf0cbc (-557) | OK | empty | Matthias Krack | OpenMPI 4.1.4 -> 4.1.5 |
| a7c7cb1 (-558) | OK | empty | Matthias Krack | Read SOC parameters for GTH PP database file |
| e112afa (-559) | OK | empty | Ole Schütt | Toolchain: Upgrade to GCC 13.1.0 |
| a35736c (-560) | OK | empty | Ole Schütt | Dashboard: Add tests for GCC 11 and 12 |
| 18f1966 (-561) | Ole Schütt | Docker: Use libint and libxc Debian packages | ||
| 1501a5c (-562) | OK | empty | Ole Schütt | Toolchain: Add leak suppressions for MPICH + PEXSI |
| 72e1b4a (-563) | OK | empty | Da Teng | Fist: Add switch to turn off real space electrostatics |
| a20b57f (-564) | Juerg Hutter | Generalize CIF file reader (#2843) | ||
| bd8365e (-565) | OK | empty | Anna Hehn | GAPW triplet excitation energies |
| 71da3ea (-566) | Matthias Krack | Update POTENTIAL file with the changes in GTH_POTENTIALS | ||
| 31b6ec4 (-567) | Matthias Krack | Add GTH PP database file including the spin-orbit coupling (SOC) parameters | ||
| 32d89f1 (-568) | Matthias Krack | Sync the CP2K GTH PP database file with the cp2k-data repository | ||
| c8a38c8 (-569) | Frederick Stein | Fix some initialization of allocatable components | ||
| 42702ba (-570) | Frederick Stein | Do not use the default initializer if it has an allocatable component | ||
| a60e880 (-571) | Ole Schütt | Add initializers to qs_oce_types and sap_kind_types | ||
| 6ce5ab8 (-572) | Frederick Stein | Some fixes | ||
| 58312cb (-573) | Frederick Stein | Some fixes | ||
| c00ca7e (-574) | Frederick Stein | Add default initializers to linked lists | ||
| 80ba73a (-575) | Frederick Stein | Finish with motion package | ||
| f657b0d (-576) | Frederick Stein | Continue with cell_opt_types, gopt_f_types, gopt_param_types, helium_types | ||
| e0c8a43 (-577) | Frederick Stein | Add initializers in motion/thermostat and motion/mc | ||
| b99a7dd (-578) | Frederick Stein | Add default initializers in tmc, swarm | ||
| a9894c0 (-579) | Frederick Stein | Add default initializers in input package | ||
| 4b88f95 (-580) | Frederick Stein | Add default initializers in PW package | ||
| 3e3c83c (-581) | Frederick Stein | Remove never used component of dg_type | ||
| 78db01d (-582) | Frederick Stein | Remove never used component of dg_type | ||
| 6f4b133 (-583) | Frederick Stein | Add initializers in dg, dct | ||
| 810d250 (-584) | Frederick Stein | Add initializers in pw_grid_types | ||
| fdd556a (-585) | Frederick Stein | Add initializers in realspace_grid_types | ||
| 8e79dd0 (-586) | Frederick Stein | Add initializers in xc_derivative_types | ||
| 8bed826 (-587) | Frederick Stein | Add initializers in subsys_list.fypp | ||
| 08caac2 (-588) | OK | empty | Jan Wilhelm | Splitting of electronic states due to spin-orbit coupling |
| 6ad6eaa (-589) | OK | empty | abussy | Updated Eiger arch file |
| b261977 (-590) | OK | empty | Matthias Krack | Update arch files (libxc 6.2.2) |
| a6796a0 (-591) | OK | empty | Frederick Stein | Bump to Libxc 6.2.2 (#2830) |
| 7e92e2a (-592) | OK | empty | Juerg Hutter | TDDFPT: Improved state following (#2827) |
| 186428f (-593) | OK | empty | Jan Wilhelm | Regularization of minimax Fourier transform weights |
| fa9b037 (-594) | Dr. Mathieu Taillefumier | Turn on position dependent code ON permanently | ||
| c9d9a2a (-595) | glb96 | Update delta kick for RTP: add user-friendly prints | ||
| c60ebb4 (-596) | OK | empty | Matthias Krack | Fix default for workbasedir (match target testclean) |
| b7f2941 (-597) | Matthias Krack | Obsolete make targets removed | ||
| de8c1bb (-598) | Matthias Krack | Arch files for JURECA at FZ Juelich | ||
| 4047e19 (-599) | OK | empty | Ole Schütt | Docs: Add missing newline after keyword aliases |
| e790daf (-600) | OK | empty | Matthias Krack | Ignore potential error |
| 7c12bb0 (-601) | OK | empty | Ole Schütt | Docs: Turn Sphinx warnings into errors |
| dd392e0 (-602) | Ole Schütt | Docs: Fix Markdown escaping | ||
| 40b4148 (-603) | Ole Schütt | Bibliography: Add safeguards against incomplete ISI records | ||
| f03b9d5 (-604) | Ole Schütt | Bibliography: Fix entry Musaelian2023 | ||
| a7a4105 (-605) | Ole Schütt | Bibliography: Make citation keys case-insensitive | ||
| 6a8d3cb (-606) | OK | empty | abussy | Fixed minor sparse tensor force bug |
| 934a489 (-607) | Ole Schütt | Docs: Add Sphinx-based manual | ||
| 03f49e9 (-608) | OK | empty | Hans Pabst | LIBXSMM 2.0: ensure compatibility |
| fe1068d (-609) | OK | empty | Matthias Krack | Just do not abort if mpiexec is not found |
| 014a07e (-610) | Matthias Krack | Drop check for system mpiexec command | ||
| d0ac4d4 (-611) | OK | empty | abussy | XAS_TDP| Add option to printout X,Y,Z component of dipole |
| ca43cd2 (-612) | Frederick Stein | Fix RSE energy calculation (#2806) | ||
| 337eb80 (-613) | Ole Schütt | grid: For GPU backend store large Cab in global memory | ||
| 42a4852 (-614) | Matthias Krack | Change MPICH default device from ch3 to ch4 | ||
| 647de83 (-615) | Matthias Krack | Duplicate line removed | ||
| 4dc27d6 (-616) | OK | empty | Matthias Krack | Update arch files |
| 28b8b17 (-617) | Matthias Krack | OpenBLAS 0.3.21 -> 0.3.23 | ||
| b7cf240 (-618) | Frederick Stein | Bump SpLA to version 1.5.5 (#2800) | ||
| 8f45091 (-619) | Frederick Stein | Bump to LibXC 6.2.0 (#2799) | ||
| b314dfa (-620) | OK | empty | Taillefumier Mathieu | grid: Reduce shared memory usage of HIP backend |
| b81857f (-621) | Ole Schütt | grid: Fix inconsistent tolerances in grid_unittest | ||
| 6d12910 (-622) | Ole Schütt | Adjust tolerance of xTB/regtest-1/si_geo.inp | ||
| 6acae23 (-623) | OK | empty | Matthias Krack | PLUMED 2.8.1 -> 2.8.2 |
| 3a7d654 (-624) | gabriele16 | enable allegro/nequip to work with float32 and float64 | ||
| a11bcb3 (-625) | OK | empty | Matthias Krack | Update description in arch files |
| a873ffd (-626) | Matthias Krack | gcc 12.2.0 -> 12.3.0 | ||
| d4cb795 (-627) | fbelle | EC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780) | ||
| d6d429a (-628) | OK | empty | Matthias Krack | Update input description |
| 9f37324 (-629) | Matthias Krack | Update input description | ||
| acc1b77 (-630) | Matthias Krack | Enable parsing of simple functions | ||
| a8a26f8 (-631) | OK | empty | Matthias Krack | Introduce cell tag |
| dbc654d (-632) | Matthias Krack | Reshuffle cell routines | ||
| ef2fea4 (-633) | Ole Schütt | grid: Skipping ortho_density_l0505.task for HIP backend | ||
| dbe90be (-634) | Ole Schütt | Adjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp | ||
| f86bd84 (-635) | Ole Schütt | Add four more tests to SLOW_TESTS_SUPPRESSIONS | ||
| 65f5573 (-636) | OK | empty | Ole Schütt | grid: Enable GPU backend for QS/regtest-gpw-1/Ar-3.inp |
| c340a2d (-637) | Ole Schütt | grid: Fix bug in GPU integrate kernel for large basis sets | ||
| 98d2d7a (-638) | Ole Schütt | grid: Reduce GPU shared memory by processing Cab piecewise | ||
| 17d3cc5 (-639) | Ole Schütt | grid: Refactor prep/get_term into closures cab_add/get | ||
| 39f629b (-640) | Ole Schütt | grid: Touchup README.md | ||
| 9a77c31 (-641) | Ole Schütt | grid: Simplify computation of ico/jco bounds | ||
| 801dac1 (-642) | Ole Schütt | grid: Check for errors after GPU kernel launch | ||
| b823aae (-643) | OK | empty | Dr. Mathieu Taillefumier | Make pretty |
| 44429d7 (-644) | Dr. Mathieu Taillefumier | One more fix doing things properly | ||
| f785444 (-645) | Dr. Mathieu Taillefumier | [cmake] Use the proper option name for building shared libraries | ||
| c84453d (-646) | Dr. Mathieu Taillefumier | make pretty | ||
| ebbdb58 (-647) | Dr. Mathieu Taillefumier | Add a CP2K_BUILD_OPTIONS with some default dependencies. | ||
| b0e0e43 (-648) | OK | empty | Ole Schuett | Reduce output of 2gly_IT-NEB-CV.inp |
| f3f196f (-649) | abussy | Fixed virial bug in sparse tensor methods | ||
| 7bc86a7 (-650) | OK | empty | Mathieu Taillefumier | [toolchain] Fix a cosma build issue |
| d168495 (-651) | OK | empty | Ole Schütt | grid: Change input enum from REF to REFERENCE to notify users |
| 9d2e4c7 (-652) | Ole Schütt | grid: Simplify REF backend to return it to its original purpose | ||
| 77977db (-653) | Ole Schütt | grid: Switch to CPU backend for single pgf products | ||
| 956d55e (-654) | Ole Schütt | grid: Fix GRID_NBACKENDS | ||
| 859ad78 (-655) | OK | empty | Matthias Krack | Do not print restart and trajectory files |
| acb1423 (-656) | Matthias Krack | Do not print spline information | ||
| ad49faa (-657) | Matthias Krack | Do not print Hessian | ||
| b26fc67 (-658) | Matthias Krack | Do not print restart file | ||
| 36a16a9 (-659) | Matthias Krack | Do not print cube files | ||
| a834238 (-660) | Matthias Krack | Reduce print level to medium | ||
| c7f5bfc (-661) | Matthias Krack | Do not print spline information | ||
| 1a75dec (-662) | Matthias Krack | Keep the restart file; lower print level | ||
| ebc6796 (-663) | Matthias Krack | Reduce test output | ||
| c863a3d (-664) | Matthias Krack | Reduce test output and update suppression file (#2773) | ||
| acf5a7f (-665) | Ole Schütt | Adjust tolerances of QS/regtest-tddfpt-admm | ||
| 1123c30 (-666) | Ole Schütt | grid: Fork REF backend and name it CPU | ||
| da30843 (-667) | Ole Schütt | grid: Rename CPU backend to DGEMM | ||
| 25a9d3a (-668) | Matthias Krack | Reduce the output of the k point tests | ||
| 233d815 (-669) | Matthias Krack | Reduce the output of the PIMD tests | ||
| f136253 (-670) | Ole Schütt | Regtesting: Add check for tests that produce too much output | ||
| 9ef1487 (-671) | Ole Schütt | Adjust tolerance of QS/regtest-nmr-6/no-gapw-1.inp | ||
| 07faf07 (-672) | Ole Schütt | Docker: Speedup AiiDA test by setting OMP_NUM_THREADS | ||
| e0ef5d2 (-673) | OK | empty | Ole Schütt | Docker: Move CMake test into test_cmake.sh |
| c772426 (-674) | Ole Schütt | grid: Call MPI_Init and MPI_Finalize in grid_unittest | ||
| 7a40705 (-675) | Juerg Hutter | Some refactoring of IAO code (#2766) | ||
| cdd1f47 (-676) | OK | empty | Matthias Krack | Stay with gcc version 12 (instead of 13.1) |
| 5c5cd71 (-677) | Matthias Krack | Adjust tolerances | ||
| 12c03de (-678) | Ole Schütt | Reformat with black 23.3.0 | ||
| 6b21f62 (-679) | Ole Schütt | precommit: Upgrade Python packages | ||
| 67345a8 (-680) | gabriele16 | corrected Allegro refs. Raise error if .pth not found | ||
| 7d51e9a (-681) | OK | empty | Matthias Krack | Add cell symmetry keyword hexagonal_gamma_120 |
| e162f23 (-682) | OK | empty | Juerg Hutter | Bug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757) |
| 21203e0 (-683) | Matthias Krack | Update CMake version (3.25.1 -> 3.26.3) | ||
| 5dafbb2 (-684) | OK | empty | Matthias Krack | Print only 1 instead of 3 backup copies by default |
| f774da4 (-685) | Matthias Krack | Adjust tolerances for new tests | ||
| 4aed5d1 (-686) | OK | empty | Matthias Krack | Do not transform cell matrix to triangular form by default with CELL_OPT |
| 784694e (-687) | OK | empty | Matthias Krack | Drop non-existent cmake flag |
| 84b2f9a (-688) | OK | empty | abussy | RTP| fixed ADMM restart |
| 3afc380 (-689) | glb96 | Projection mo rtp (#30) | ||
| d057234 (-690) | OK | empty | Juerg Hutter | Apply generalize API for cp_fm_release (#2743) |
| 94e961a (-691) | Ole Schütt | Conventions: Ban calls to EXECUTE_COMMAND_LINE | ||
| 318685d (-692) | Juerg Hutter | Initialize iao_env_type (#2745) | ||
| e08f4c8 (-693) | OK | empty | Juerg Hutter | More refactoring, adding efield output (#2742) |
| 056b934 (-694) | Matthias Krack | Avoid singular DIIS matrix | ||
| 00a3bc3 (-695) | OK | empty | Matthias Krack | Update arch files (COSMA 2.6.5 -> 2.6.6) |
| 8586e6b (-696) | Ole Schütt | Adjust threshold of G0W0_kpoints_in_self_energy_gap_printing.inp | ||
| 2b69d86 (-697) | Dr. Mathieu Taillefumier | [toolchain] Update cosma to latest version | ||
| 9d075a8 (-698) | Matthias Krack | Print setup info in arch files | ||
| 2c8478b (-699) | Matthias Krack | Use variable for package version | ||
| d72af88 (-700) | Matthias Krack | Fix typos | ||
| 1ebcba8 (-701) | Matthias Krack | Update arch files (COSMA 2.6.5) | ||
| 4733487 (-702) | abussy | RTP| Enabled ADMM with GAPW | ||
| 89e8318 (-703) | Ole Schütt | Docker: Add cmake consistency check to misc tests | ||
| 6588233 (-704) | Matthias Krack | Update arch files (COSMA 2.6.5) | ||
| 1fa64e0 (-705) | OK | empty | Ole Schütt | Dashboard: Rename test Python to Misc |
| ba4444c (-706) | Ole Schütt | Add one more missing file to CMakeLists.txt | ||
| 6edb655 (-707) | Dr. Mathieu Taillefumier | Add missing files in CMakeLists.txt | ||
| 0d59707 (-708) | Dr. Mathieu Taillefumier | [toolchain] ADd dbcsr script | ||
| 5fd8e75 (-709) | Dr. Mathieu Taillefumier | [cmake] Add src file consistency check between CMakeLists.txt and src directory | ||
| f6f7c11 (-710) | Juerg Hutter | Refactoring WFN Localization (#2728) | ||
| 04dd581 (-711) | OK | empty | Ole Schütt | Toolchain: Revert to not installing libtorch by default |
| 2746062 (-712) | OK | empty | Ole Schütt | Add default initializers to qs_diis_types.F and fist_nonbond_env_types.F |
| e5825b6 (-713) | Ole Schütt | Move calls to (p)drot into cp_fm_basic_linalg.F | ||
| b57c5e4 (-714) | OK | empty | Ole Schütt | DBT: Add default initializers and touch up Doxygen |
| 6cce7c8 (-715) | gabriele16 | Inference of Allegro implemented into Fist (#2722) | ||
| b234498 (-716) | OK | empty | abussy | KPOINTS| Implementation of the DIIS/Diag. solver |
| a5f008f (-717) | OK | empty | Matthias Krack | make pretty |
| 5d14be9 (-718) | Matthias Krack | Update README.md | ||
| b07768f (-719) | Matthias Krack | Create README.md | ||
| 8af2ea8 (-720) | Juerg Hutter | Parallel Jacobi Rotations for IAO bonds (#2714) | ||
| 6a8f4e9 (-721) | glb96 | RTP: Fix restart for velocity gauge | ||
| ef71e33 (-722) | OK | empty | Juerg Hutter | Fix parallel IAO: use cp_fm_geadd and check in cp_fm_scale_and_add fo… (#2711) |
| b88610e (-723) | Dr. Mathieu Taillefumier | [toolchain] Update COSMA | ||
| 8205297 (-724) | Juerg Hutter | Intrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707) | ||
| 77ac925 (-725) | OK | empty | Ole Schuett | grid: Touch up README.md |
| 0820b36 (-726) | Jan Wilhelm | Write GW quasiparticle energies with 0.1 meV precision | ||
| 37c9bd6 (-727) | OK | empty | abussy | XAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL |
| dc34ec9 (-728) | OK | empty | Ole Schuett | Add generate_apptainer_def_files.py to test_python.sh |
| d020b97 (-729) | Matthias Krack | More options for apptainer build | ||
| d4020ab (-730) | OK | empty | gabriele16 | modified libtorch toolchain flags to enable gpu support |
| 7f090fb (-731) | OK | empty | Matthias Krack | Update arch file |
| 5e5e632 (-732) | OK | empty | Ole Schütt | DBM: Avoid zero-sized GPU memory allocations |
| 5d1502a (-733) | Ole Schütt | Conventions: Fix predicate for c016 | ||
| 3b6ee06 (-734) | Matthias Krack | Adapt tolerance | ||
| af93dfb (-735) | Matthias Krack | Add Intel compiler flag for standard compliant Fortran C interoperability (@oschuett) | ||
| 209681f (-736) | Matthias Krack | Try DPC++/C++ Intel compiler (icpx/icx) as default | ||
| 97946bc (-737) | OK | empty | Matthias Krack | Initialize arrays |
| 49d8b8c (-738) | Matthias Krack | Support building CP2K containers with apptainer (singularity) | ||
| 0165da4 (-739) | OK | empty | Frederick Stein | Fix conventions, slow tests |
| b27f10c (-740) | Frederick Stein | Make arrays in calling routines contiguous | ||
| ee63e28 (-741) | Frederick Stein | Make arrays contiguous, simplify intialization | ||
| 04bd85b (-742) | Frederick Stein | Make arrays contiguous | ||
| fdbe03a (-743) | Frederick Stein | Use aligned fft buffers in case of a?buf | ||
| 5594c26 (-744) | Frederick Stein | Use aligned fft buffers in case of zopt, ziptr, tbuf, ... | ||
| 1a59395 (-745) | Frederick Stein | Use aligned fft buffers in case of p?buf | ||
| ea2850b (-746) | Frederick Stein | Use aligned fft buffers in negf_integr_cc | ||
| 6268640 (-747) | Frederick Stein | Add allocation and freeing routines to aligned memory from FFTW | ||
| e59b382 (-748) | Frederick Stein | FFTW: Switch to the Fortran 2003 interface | ||
| 1bdd828 (-749) | Ole Schütt | Add Li2-0-SCF-PBE.inp and Ar_mixed_cylindrical.inp to SLOW_TESTS | ||
| 91c7228 (-750) | Ole Schütt | Docker: Add cp2k-ci.conf | ||
| 09e2302 (-751) | OK | empty | Matthias Krack | Export I_MPI_CXX |
| 57b3283 (-752) | Matthias Krack | Prepare switch from classic to DPC++/C++ Intel compiler | ||
| b22e234 (-753) | OK | empty | Beliz Sertcan | example CAM-B3LYP XC section (#2687) |
| b9b7165 (-754) | Matthias Krack | Initialize arrays | ||
| 8538da6 (-755) | Beliz Sertcan | keyword to print NTOs of specific states, or within the threshold (#2685) | ||
| c9dfd2a (-756) | OK | empty | Juerg Hutter | Some small updates and fixes (#2683) |
| ecf4ca1 (-757) | Ole Schütt | Conventions: Add check for ASSOCIATE inside OMP PARALLEL region | ||
| f0ee6e0 (-758) | Ole Schütt | DBM: Fix Makefile and doxygen | ||
| 00b8c2b (-759) | fbelle | EC| Add reference Belleflamme2023 (#2682) | ||
| ea454b3 (-760) | OK | empty | Matthias Krack | Test wavefunction restart file functionality |
| d1a8893 (-761) | glb96 | fixed (#20) | ||
| 8dec69c (-762) | OK | empty | Edward Ditler | Remove associate constructs within OMP regions |
| b90168c (-763) | OK | empty | Matthias Krack | Disable some debug flags |
| 9bf2b20 (-764) | OK | empty | mattiatj | reverse associate statement for nl commutators |
| d677d0d (-765) | fbelle | EC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675) | ||
| 409e5b1 (-766) | Ole Schütt | Toolchain: Restore --no-check-certificate option | ||
| cf9aaa3 (-767) | Juerg Hutter | ADDED_MOS for EC with MO response solver, some regtests for TDDFPT GAP… (#2673) | ||
| 0716bbd (-768) | OK | empty | Matthias Krack | Update Intel arch file |
| a5f7dff (-769) | OK | empty | Juerg Hutter | Added MOs for low scaling RPA forces, some refactoring, regtests (#2669) |
| e5cb9ae (-770) | Juerg Hutter | Bug fix for atomic 2nd and 3rd derivatives of XC GGA functionals (#2667) | ||
| 939edba (-771) | Matthias Krack | Retire older Intel testers | ||
| e19d499 (-772) | OK | empty | Juerg Hutter | Refactoring of linres solver (#2665) |
| 07ce178 (-773) | Frederick Stein | Add more initializers (#2663) | ||
| 3f6365a (-774) | Matthias Krack | Match input and project name | ||
| 859a981 (-775) | OK | empty | Frederick Stein | Fix massively parallel calculation (#2662) |
| fd1b697 (-776) | Matthias Krack | Extend slow test suppression list | ||
| a95b6f7 (-777) | Matthias Krack | Add QS performance test | ||
| 60e7f91 (-778) | OK | empty | Matthias Krack | Revise Intel compiler flags without MPI |
| e56efd9 (-779) | Matthias Krack | Fix INTENT attribute | ||
| 6d44348 (-780) | Matthias Krack | Fix INTENT attribute | ||
| 3c672a1 (-781) | OK | empty | Matthias Krack | Drop W-flags not supported by the Intel compiler |
| 32f3450 (-782) | Matthias Krack | Partially revert #2652 | ||
| 40dbbd6 (-783) | Matthias Krack | Allow tab characters also in arch files | ||
| 72567a7 (-784) | Matthias Krack | Generate Intel specific arch files with toolchain | ||
| 96c0780 (-785) | Matthias Krack | Update docker files for Intel | ||
| acdfcf0 (-786) | Matthias Krack | Update Intel arch file | ||
| 58905b1 (-787) | Matthias Krack | Fix typo | ||
| 4bf25d8 (-788) | Matthias Krack | Print more variable settings during Intel toolchain build | ||
| 828a98d (-789) | Matthias Krack | SIRIUS: switch from Debug to RelWithDebInfo | ||
| f0474af (-790) | Matthias Krack | Revise Intel compiler flags | ||
| 67aea9e (-791) | Matthias Krack | Use Intel MPI only with the Intel compiler | ||
| 162ae89 (-792) | Matthias Krack | Fix typos | ||
| 7fb4021 (-793) | Matthias Krack | Change CMAKE_BUILD_TYPE for SIRIUS | ||
| 69bb553 (-794) | Matthias Krack | Avoid double slashes in compiler path | ||
| 1dc108c (-795) | Matthias Krack | Add SIRIUS again to Intel container build | ||
| 80ce1df (-796) | Matthias Krack | Reduce compilation time | ||
| fe7e60c (-797) | Matthias Krack | Disable SIRIUS build with Intel for the time being | ||
| c61313d (-798) | Matthias Krack | Avoid double slashes in path names | ||
| c971ca6 (-799) | Hans Pabst | DBCSR: use tuned parameters after A100-parameters became available (#2655) | ||
| ffa692a (-800) | Juerg Hutter | Enable SCREEN_ON_INITIAL_P for ROKS and TDDFPT forces run (#2653) | ||
| f26eaef (-801) | Frederick Stein | Add some initializers, fix dashboard (#2652) | ||
| b951fa5 (-802) | Juerg Hutter | Farming: rename of variables and introduction of external commands (#2649) | ||
| a7bd535 (-803) | Ole Schuett | Suppress one more slow test | ||
| a26b341 (-804) | Ole Schuett | Suppress three more slow tests | ||
| 4db06f0 (-805) | Frederick Stein | Reorder modules related to MPI (#2647) | ||
| afe0d05 (-806) | OK | empty | Frederick Stein | Fix thresholds and a missing dependency of a few regtests (#2646) |
| eddef23 (-807) | OK | empty | Frederick Stein | Further refactoring of message_passing module (#2645) |
| f24923d (-808) | Dr. Mathieu Taillefumier | [cmake] cmake fix | ||
| 764ce72 (-809) | Juerg Hutter | Regtests for XC_KERNEL GGA run (#2644) | ||
| 49cb240 (-810) | OK | empty | Juerg Hutter | XC_KERNEL GGA option (#2642) |
| 4e8b7c4 (-811) | OK | empty | Jan Wilhelm | open-shell in periodic GW and local gap printing |
| 8334c8f (-812) | Ole Schütt | Add QS/regtest-kg/geo-phase-1.inp to SLOW_TESTS_SUPPRESSIONS | ||
| ed9166e (-813) | OK | empty | glb96 | fixed |
| bd96861 (-814) | Ole Schuett | Cubecruncher: Update Makefile | ||
| 75e8cb9 (-815) | Frederick Stein | Fix threshold for Intel | ||
| 6c598af (-816) | Frederick Stein | Fix for the intel compiler | ||
| 484f877 (-817) | Frederick Stein | Remove unused suppressions | ||
| 153958f (-818) | Frederick Stein | Check contiguity of arguments | ||
| ab6b9ad (-819) | Frederick Stein | Set the dimensionality of a cartesian communicator with the set_handle function | ||
| 066d5cd (-820) | Frederick Stein | Move metadata from cp_para_types and cp_blacs_env to the respective low-level types | ||
| cfb00a7 (-821) | Frederick Stein | Rename cp_context_type to reflect the reference to the blacs library | ||
| 4f41ba7 (-822) | Frederick Stein | Switch from POINTERs to ALLOCATABLEs | ||
| 19f2ad5 (-823) | Frederick Stein | Make ref_count and owns_group private | ||
| a8ddeea (-824) | Frederick Stein | Improve documentation of the MPI module | ||
| 3c1a876 (-825) | Frederick Stein | Make cp_para_env_type an extension to mp_comm_type, refactoring | ||
| b4e1890 (-826) | Frederick Stein | Extend mp_cart_type to cp_para_cart_type, refactoring | ||
| 7bbee7e (-827) | Frederick Stein | Extend cp_context_type to cp_blacs_env_type, refactoring | ||
| 0b78d42 (-828) | Frederick Stein | Add initialization routine | ||
| 9ee8bdf (-829) | OK | empty | Juerg Hutter | Regtests for TDDFPT GAPW forces (#2636) |
| bbf16fb (-830) | OK | empty | Ole Schuett | Remove unused GitHub workflows |
| e1cb72e (-831) | mattiatj | Fix logicals for RTP/Ehrenfest | ||
| 26d600e (-832) | Juerg Hutter | Select DOF for finite difference debugging (dipole and force) (#2630) | ||
| d649f8f (-833) | OK | empty | Juerg Hutter | Activate force/stress debug printing from input (#2627) |
| 78ff48d (-834) | glb96 | RTP: Add velocity gauge | ||
| 90e3ec8 (-835) | Juerg Hutter | fxc potential (#2626) | ||
| be1541d (-836) | dependabot[bot] | Bump markdown-it-py from 2.1.0 to 2.2.0 in /tools/precommit | ||
| b9fdf4e (-837) | Matthias Krack | Fix for libint build with Intel oneAPI | ||
| 1da4a73 (-838) | OK | empty | Dr. Mathieu Taillefumier | Use one CMakeLists.txt file for each C dependency when it makes sense |
| 74355ed (-839) | Dr. Mathieu Taillefumier | create the cmake find module for cp2k | ||
| ca396fc (-840) | Ole Schütt | Refactor get_atomic_kind_set to expect ALLOCATABLE. | ||
| a77e659 (-841) | OK | empty | Frederick Stein | Fix unassociated lumo_ptr (#2618) |
| 444a873 (-842) | OK | empty | Ole Schütt | Regtesting: Replace misused create_task with immediate await |
| 441fa0e (-843) | Matthias Krack | Add requirement for regression testing | ||
| 1edf9b7 (-844) | OK | empty | Ole Schütt | Docker: Remove build files to reduce image size |
| 04096ff (-845) | Juerg Hutter | Low spin ROKS with hybrid functionals (no ADMM) + regtests (#2582) | ||
| 8c73008 (-846) | mattiatj | refactor build_local_moments_der_matrix (#2577) | ||
| 2e6be7a (-847) | Ole Schütt | CMake: Add generate_cmakelists.py | ||
| 3c9a402 (-848) | Edward Ditler | Replace remaining cp_fm_gemm calls | ||
| b2cb13c (-849) | Edward Ditler | Fix coding conventions | ||
| 64b48f6 (-850) | Ole Schütt | Conventions: Assign more specific c-numbers | ||
| 8eefebb (-851) | dependabot[bot] | Bump werkzeug from 2.2.2 to 2.2.3 in /tools/precommit | ||
| c11120c (-852) | Frederick Stein | Fix detection of system Open MPI (#2578) | ||
| f387d9e (-853) | OK | empty | Dr. Mathieu Taillefumier | Add missing Fortran files to CMakeLists.txt |
| 239d071 (-854) | OK | empty | Ole Schütt | Remove unnecessary stats from ALLOCATE in qs_rho_atom_methods.F |
| 91b75ff (-855) | Ole Schütt | Add default initializers to qs_rho_atom_types.F | ||
| e9823b4 (-856) | Ole Schütt | Add default initializers to qs_linres_types.F | ||
| 685d0db (-857) | OK | empty | Taillefumier Mathieu | More cmake updates (#2570) |
| d463602 (-858) | Edward Ditler | Implementation of the NVPT for APTs and AATs in velocity form (#2568) | ||
| 81b9807 (-859) | OK | empty | marcella | prettify (#2571) |
| bc2b9ad (-860) | OK | empty | Ole Schütt | Conventions: Make default initializers mandatory |
| 52c01cb (-861) | OK | empty | Frederick Stein | Fix conventions (#2565) |
| d99951c (-862) | Ole Schütt | Conventions: Add wiki links for in-depth explanations | ||
| 9dbcf48 (-863) | Ole Schütt | Add Ne-hybrid-periodic-shortrange.inp to legacy slow tests | ||
| 3a22c34 (-864) | glb96 | RTP: Fix segfault and adjust tolerances | ||
| 9bd9310 (-865) | OK | empty | Edward Ditler | Add qs_dcdr implementation for nspins>1 |
| 1891bb1 (-866) | Frederick Stein | Replace arrays of cp_cfm_p_type with arrays of cp_cfm_type (#2555) | ||
| 6b3d500 (-867) | OK | empty | Ole Schütt | Add default initializers to rt_propagation_types.F |
| 5def639 (-868) | OK | empty | Frederick Stein | Adjust threshold |
| 4ed5e4c (-869) | Frederick Stein | Fix non_overridable mpiwrap | ||
| a4dddda (-870) | Frederick Stein | Improve name to duplicate communicator | ||
| ca94894 (-871) | Frederick Stein | Add exceptions to slow tests | ||
| 6a8dd72 (-872) | Frederick Stein | Refactor and simplify | ||
| da3ffd9 (-873) | Frederick Stein | Introduce default communicator | ||
| 72a260a (-874) | Frederick Stein | Check communicator release in serial mode | ||
| d721894 (-875) | Frederick Stein | Refactor cp_para_env types | ||
| 3f2ee04 (-876) | Frederick Stein | Extend mp_comm_type to mp_cart_type, bind respective routines | ||
| a20be3f (-877) | Frederick Stein | Add a simple copy for assignments | ||
| 40d1948 (-878) | Frederick Stein | Make arguments of functions of cartesian communicators polymorphic | ||
| 3e8cddd (-879) | Frederick Stein | Make member functions non-overridable | ||
| 5c1b4f8 (-880) | Frederick Stein | Bind MPI wrapper routines to the corresponding MPI data type | ||
| 843d9fe (-881) | OK | empty | Matthias Krack | Update arch files (SIRIUS 7.3.2 -> 7.4.3) |
| d51b722 (-882) | OK | empty | Ole Schütt | Docker: Upgrade mypy to speedup python test |
| 546138b (-883) | Matthias Krack | Fix wrong target assignment | ||
| 427e198 (-884) | glb96 | Add linear density delta kick | ||
| 3114f69 (-885) | Dr. Mathieu Taillefumier | Update SIRIUS | ||
| 05bd493 (-886) | Ole Schütt | Dashboard: Fix generate_regtest_survey.py | ||
| 18edcb3 (-887) | Rangsiman Ketkaew | Add .vscode to .gitignore | ||
| 7740c9a (-888) | Frederick Stein | Add slow tests | ||
| 41df8e9 (-889) | Frederick Stein | Use mpiexec in favor of mpirun | ||
| dc4cb0e (-890) | Frederick Stein | Use mpifort in favor of mpif90 | ||
| c17f64e (-891) | OK | empty | Matthias Krack | Add more target mappings for gcc to OpenBLAS |
| 6b17b8f (-892) | Andreas Fischer | Fix typo in arch/Linux-intel-x86_64.psmp | ||
| add1d78 (-893) | OK | empty | mattiatj | fix strings |
| f64c274 (-894) | mattiatj | update keyword descriptions for RTP | ||
| 45a2e79 (-895) | Ole Schütt | Fix various simple Valgrind issues | ||
| 75bc0d2 (-896) | Ole Schütt | Regtesting: Add Valgrind option | ||
| 03b4147 (-897) | OK | empty | Ole Schütt | Remove some more unused parameters |
| 3916455 (-898) | OK | empty | Ole Schütt | Let nequip_unittest fail when libtorch is missing |
| 0e32797 (-899) | Ole Schütt | Regtesting: Introduce tests/UNIT_TESTS file | ||
| e3281e0 (-900) | OK | empty | Ole Schütt | Docker: Fix typo in cmake variable and add check for warnings |
| 755e56a (-901) | Ole Schütt | Toolchain: Add -Werror=unused-parameter and -Werror=unused-label | ||
| 9f57795 (-902) | Ole Schütt | Remove unused label from beta_gamma_psi.F | ||
| 94dc867 (-903) | Ole Schütt | Remove unused parameters | ||
| 8f18a4e (-904) | OK | empty | Ole Schütt | FIST: Fix CMake build and conventions for NequIP |
| 1ed42ca (-905) | OK | empty | gabriele16 | FIST: Add NequIP equivariant neural network potentials |
| 452b325 (-906) | mattiatj | Refactor allocations of imaginary parts for RTP (#2531) | ||
| ba72484 (-907) | OK | empty | Matthias Krack | Add info for sourceable arch files and links to HowTos |
| 4832040 (-908) | OK | empty | Matthias Krack | Keep compatibility with bash v3 |
| cd787c2 (-909) | Ole Schütt | PAO: Fix unused parameter and CMake build | ||
| 5e06bd5 (-910) | OK | empty | glb96 | Update track imag density (#6) |
| 6a4002a (-911) | Matthias Krack | Consider target CPU in OpenBLAS toolchain build | ||
| 530234f (-912) | OK | empty | Ole Schütt | Regtesting: Fix issue with Python 3.6 |
| aae080e (-913) | Ole Schütt | PAO: Add missing mp_sum to pao_calc_AB_equi | ||
| 9d24617 (-914) | Ole Schütt | PAO: Use correct distribution in pao_calc_AB_equi | ||
| a9db994 (-915) | Ole Schütt | PAO: Add equivariant parametrization | ||
| 1a8a8ac (-916) | Ole Schütt | Docker: Do not flag slow tests in minimal build | ||
| ae35d1c (-917) | Ole Schütt | Regtesting: Fix DeprecationWarning | ||
| f8cade4 (-918) | OK | empty | Dr. Mathieu Taillefumier | More cmake fixes |
| 52891dc (-919) | Juerg Hutter | New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511) | ||
| b01cdf0 (-920) | OK | empty | Ole Schütt | Regtesting: Add check for slow tests |
| 0ea91c6 (-921) | OK | empty | Frederick Stein | Accelerate more tests |
| 10ddac4 (-922) | Frederick Stein | Fix segfaults | ||
| cb4512d (-923) | Frederick Stein | Fix threshold | ||
| 60432cd (-924) | OK | empty | Frederick Stein | Replace arrays of cp_fm_p_type with arrays of cp_fm_type (#2513) |
| baad364 (-925) | Frederick Stein | Accelerate some of the regtests | ||
| e64b331 (-926) | OK | empty | Taillefumier Mathieu | Various cmake improvements |
| e865488 (-927) | Matthias Krack | Reduce optimisation level for paw_basis_types.F | ||
| d252d28 (-928) | OK | empty | glb96 | Fix rtp partial occ density matrix (#4) |
| b578666 (-929) | OK | empty | glb96 | fix small issue: (i) print already done in anoter subroutine, (ii) print the actual occupation of the mos during rtp |
| 6769890 (-930) | Frederick Stein | Add option to set number of MP2 integration groups externally | ||
| b673757 (-931) | Juerg Hutter | New scheme to allow for extended local basis set in GAPW (#2503) | ||
| df34d87 (-932) | Ole Schütt | Regtesting: Add --smoketest option | ||
| 1653b3b (-933) | Ole Schütt | Remove deprecated do_regtest shell script | ||
| 15b8176 (-934) | OK | empty | Frederick Stein | Fix degenerate orbitals in MP2 |
| 8d394f6 (-935) | OK | empty | Matthias Krack | Update arch files (libxc 6.0.0 -> 6.1.0) |
| 0e722df (-936) | OK | empty | Frederick Stein | Bump LibXC to version 6.1.0 |
| d479bf3 (-937) | Matthias Krack | Exclude unused lib from toolchain build | ||
| 719a8cd (-938) | abussy | Low-scaling| minor optimization of RI-HFX/post-HF tensor code | ||
| b3f583d (-939) | OK | empty | Frederick Stein | Adjust preprocessor flags in arch files and toolchain |
| 81cb08f (-940) | Frederick Stein | Make mpi_f08 opt-in | ||
| 3c3bfb1 (-941) | Frederick Stein | Require arrays to be contiguous wherever possible | ||
| 2d7b827 (-942) | Frederick Stein | Remove never used variables | ||
| ebfc747 (-943) | Frederick Stein | Adjust arch files to missing mpi_f08 module | ||
| 7234544 (-944) | Frederick Stein | Update installation instructions | ||
| 2587b29 (-945) | Frederick Stein | Add switch between mpi and mpi_f08 | ||
| 9b6bceb (-946) | Frederick Stein | Switch to mpi_f08 | ||
| cdc973b (-947) | Frederick Stein | Fix compilation issues with intel | ||
| 72f72f4 (-948) | OK | empty | Matthias Krack | Fix build of static CP2K binary |
| 0af815c (-949) | Matthias Krack | Fix build of static CP2K binary | ||
| e390d0e (-950) | OK | empty | Jan Wilhelm | Remove unused parameters from mp2_ri_2c.F |
| ebdeb28 (-951) | OK | empty | Jan Wilhelm | periodic GW: RI with truncated Coulomb metric and memory reduction |
| 523d85c (-952) | OK | empty | Frederick Stein | Fix realspace_grid_types |
| 87ec497 (-953) | Juerg Hutter | Regtests for LnPP2 (#2491) | ||
| 0afd20d (-954) | Frederick Stein | Fix MP2 gradients with degenerate occ orbital pairs | ||
| e11c7d5 (-955) | OK | empty | Juerg Hutter | Set core states for 4f in core LaPP (#2487) |
| bc46400 (-956) | Ole Schütt | Manual: Add 2023.1 release | ||
| 5c1914d (-957) | Ole Schütt | Manual: Add option to disable edit links for release | ||
| 64a6e2e (-958) | Ole Schütt | Update cp2k_info.F to 2023 | ||
| ffbd2cd (-959) | Ole Schütt | precommit: Check copyright banner in LICENSE files | ||
| 86b6673 (-960) | Ole Schütt | update to 2023 | ||
| b888bd8 (-961) | OK | empty | Alfio Lazzaro | Update DBCSR |
| 2f44d44 (-962) | Alfio Lazzaro | Remove old Daint GPU-MC performance and Swan CCE tests | ||
| 3169bf5 (-963) | OK | empty | Matthias Krack | Sync arch files with toolchain |
| 087a370 (-964) | Ole Schütt | Touch up benchmarks/QS_low_scaling_postHF/README.md | ||
| 0e3ee1d (-965) | Ole Schütt | Toolchain: Download GCC prerequisites from cp2k.org | ||
| b97619e (-966) | Ole Schütt | Toolchain: Upgrade to ELPA 2022.11.001 | ||
| 05f53a4 (-967) | Ole Schütt | DBT: Fix uninitialized values in batched contraction | ||
| d9506c3 (-968) | Ole Schütt | Revert "Updating SIRIUS to latest version" | ||
| 2216e23 (-969) | OK | empty | Juerg Hutter | LnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475) |
| a7d57e0 (-970) | abussy | Fix dashboard (HFX RTP) | ||
| b3e0832 (-971) | abussy | Added low-scaling post-HF gradient benchmarks | ||
| e8639a4 (-972) | OK | empty | Juerg Hutter | New set of PP and basis sets for Lanthanides (#2472) |
| 671523f (-973) | OK | empty | abussy | RTP| avoid recomputing HFX integrals if ions are fixed |
| f76a004 (-974) | Ole Schütt | Remove unused autotools build system | ||
| 11d7542 (-975) | OK | empty | Matthias Krack | Include plumed into Darwin arm64 test (Apple M1) |
| 0389982 (-976) | Matthias Krack | Update arch files (#2467) | ||
| dfa21c5 (-977) | OK | empty | Matthias Krack | mpich 3.4.3 -> 4.0.3 |
| a8fdff0 (-978) | Matthias Krack | plumed 2.8.0 -> 2.8.1 | ||
| bc9d179 (-979) | Matthias Krack | cmake 3.24.2 -> 3.25.1 | ||
| 219e404 (-980) | Dr. Mathieu Taillefumier | Updating SIRIUS to latest version | ||
| 2d9c002 (-981) | Matthias Krack | Adjust tolerance | ||
| 59c228a (-982) | Harald Forbert | fix extrapolation reporting bug in NNPs [lduran] | ||
| 6d2808e (-983) | abussy | Fix OpenMPI toolchain | ||
| 4989f36 (-984) | OK | empty | Frederick Stein | Remove missing mentions of mpi2 or mpi3 |
| 0f4c3be (-985) | OK | empty | Matthias Krack | Relocate shift |
| 3dc8098 (-986) | Matthias Krack | Revise processing of -j flag | ||
| 399e6db (-987) | OK | empty | Matthias Krack | Initialize logical variables |
| 4f5dc21 (-988) | Matthias Krack | Allow to limit the number of tasks for the toolchain build | ||
| 7c2cbad (-989) | OK | empty | Matthias Krack | Introduce force field database for Fist |
| 77551af (-990) | Frederick Stein | Fix dashboard | ||
| ee2fa20 (-991) | Frederick Stein | Fix a few missing symbols | ||
| 09b7866 (-992) | Frederick Stein | Refactor MPI file handle | ||
| eb42053 (-993) | Frederick Stein | Refactor MPI window handle | ||
| 1384917 (-994) | Frederick Stein | Refactor MPI request handle | ||
| 85c589e (-995) | Frederick Stein | Replace an isendrecv/waitall sequence with the corresponding blocking call | ||
| a093d8a (-996) | Frederick Stein | Refactor comparison operators for mp_comm_type | ||
| e9b5535 (-997) | Frederick Stein | Refactor mp_comm_* constants | ||
| a835182 (-998) | Frederick Stein | Refactor communicator handle, works with sdbg | ||
| 385cb98 (-999) | Matthias Krack | Add patch for missing comma at end of line in mgga_xc_b97mv.c | ||
| dcdcc00 (-1000) | Matthias Krack | Remove warning because the check is now performed all keywords | ||
| 63b680d (-1001) | Matthias Krack | Print warning until the LIBXC issue is resolved | ||
| c43c513 (-1002) | Matthias Krack | Ensure keyword names of non-zero string length | ||
| a251e6e (-1003) | Matthias Krack | Ensure section names of non-zero string length | ||
| 6de0890 (-1004) | Matthias Krack | Rellocate USE statement | ||
| f2b21f0 (-1005) | Matthias Krack | Check for LIBXC parameter names of zero-string length | ||
| 0a22203 (-1006) | OK | empty | Frederick Stein | Enforce blocksize to be the power of 2 if we work with ELPA |
| 6122b45 (-1007) | Matthias Krack | Filter empty keywords | ||
| f5c3e57 (-1008) | Matthias Krack | Update arch files (ELPA) | ||
| eb0d6ee (-1009) | OK | empty | Ole Schütt | Toolchain: Upgrade to ELPA 2022.11.001.rc2 |
| 904a2ce (-1010) | Frederick Stein | Limit the number of parallel communication channels to reduce the memory footprint | ||
| d8f3624 (-1011) | OK | empty | Taillefumier Mathieu | Various fixes for the cmake build system |
| 9925f6d (-1012) | glb96 | RT print | ||
| 7444654 (-1013) | OK | empty | Anna Hehn | Further changes for NewtonX interface |
| 1ed20a1 (-1014) | Matthias Krack | Clean arch files from DFLAG __MPI_VERSION | ||
| 54f4618 (-1015) | OK | empty | Frederick Stein | Improve numerical stability and improve performance (#2440) |
| 3c4ada8 (-1016) | Frederick Stein | Fix issues with the NVIDIA compiler (#2441) | ||
| eb88d02 (-1017) | abussy | Fix ScalaPACK toolchain | ||
| fc6d0f8 (-1018) | Frederick Stein | Drop Support for MPI 2.0 (#2438) | ||
| 415333d (-1019) | Frederick Stein | Improve communication for RPA gradients (#2435) | ||
| 682b821 (-1020) | OK | empty | Frederick Stein | Continue refactoring cp_fm_p_type (#2436) |
| f751b4c (-1021) | Matthias Krack | Restrict check to arch x86_64 | ||
| b753bb9 (-1022) | Juerg Hutter | Remove unused parameter (#2433) | ||
| 06cede5 (-1023) | OK | empty | hforbert | add missing xyz output format for helium and fixes of corner cases (#2432) |
| 8ef42d3 (-1024) | OK | empty | Ole Schütt | Torch: Use CUDA backend when available |
| 2cd2f20 (-1025) | Juerg Hutter | Options for DFTB vdW: UFF|D2|D3|D3(BJ) (#2431) | ||
| 71e3cc1 (-1026) | OK | empty | Dr. Mathieu Taillefumier | Remove the troublesome cmake file |
| 370bddd (-1027) | Dr. Mathieu Taillefumier | Fix a licencing issue. | ||
| 5724b39 (-1028) | Dr. Mathieu Taillefumier | Add libtorch support to cmake build system | ||
| c025c99 (-1029) | OK | empty | Ole Schütt | torch: Fix buffer overflow |
| 137256b (-1030) | Matthias Krack | Retrieve last token | ||
| f710aec (-1031) | Matthias Krack | Print system info with glibc version | ||
| 43746ff (-1032) | Matthias Krack | Skip libtorch if glibc is too old | ||
| a856837 (-1033) | OK | empty | Ole Schütt | Various small fixes to libtorch support |
| b3a0e82 (-1034) | Matthias Krack | Update GNU/Linux arch file for libtorch | ||
| fcb0f64 (-1035) | OK | empty | Ole Schütt | Add support for Torch which is needed by NequIP |
| 72b5337 (-1036) | Matthias Krack | Print system info | ||
| 1999c94 (-1037) | Matthias Krack | Use unused variable | ||
| a007b1b (-1038) | OK | empty | Matthias Krack | Update test for aiida-cp2k (v1.5.0 -> v2.0.0b0) |
| 9aeaa09 (-1039) | mattiatj | print real and imaginary parts of the MO coefficients during RTP | ||
| 6e16aa4 (-1040) | OK | empty | abussy | Fix printing of low-scaling post-HF |
| a5ffd19 (-1041) | OK | empty | Frederick Stein | Refactor calculation of RPA density matrix (#2418) |
| 55e8de4 (-1042) | Mikael Simberg | Fix typo in FindMKL.cmake | ||
| 92831d4 (-1043) | OK | empty | Ole Schütt | Adjust tolerance of regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp |
| 05de444 (-1044) | Ole Schütt | Docker: Disable CUDA JIT cache for HIP tests | ||
| 979a205 (-1045) | Matthias Krack | Update arch files (ScaLAPACK 2.1.0 -> 2.2.1) | ||
| 4f62eeb (-1046) | OK | empty | Ole Schütt | Docker: Upgrade HIP tests to Ubuntu 22.04 |
| d6dd56c (-1047) | Matthias Krack | Fix #2411 | ||
| 87cd5d3 (-1048) | Matthias Krack | Try to fix #2411 | ||
| e66a936 (-1049) | Matthias Krack | Try to make GNU fail like Intel compiler (#2411) | ||
| e3c5558 (-1050) | Matthias Krack | Add POINTER attribute for admm_env | ||
| 63f81a7 (-1051) | OK | empty | Ole Schütt | Dashboard: Add test for CMake |
| 8365100 (-1052) | Matthias Krack | Revise regtester description | ||
| 09c3b81 (-1053) | Matthias Krack | Retire Raspberry Pi 4 regression tester | ||
| 851a0f1 (-1054) | Taillefumier Mathieu | Cmake improvements | ||
| bbe71a2 (-1055) | OK | empty | Frederick Stein | Accelerate the calculation of the RPA density matrices (#2406) |
| 393dd79 (-1056) | Ole Schütt | DBM: Switch to realloc | ||
| 2c4c288 (-1057) | Ole Schütt | Docker: Add draft of Dockerfile.test_nvhpc | ||
| be86bd7 (-1058) | Ole Schütt | Fix missing OpenMP variable in rpa_gw_ic.F | ||
| afe351c (-1059) | Ole Schütt | Workaround for nvfortran compiler | ||
| c027d79 (-1060) | Matthias Krack | Add sponsor | ||
| de0b164 (-1061) | Matthias Krack | Add Apple M1 (macOS) regression tester | ||
| 8fdf43c (-1062) | Matthias Krack | Enable checks in macOS arch files | ||
| e284e85 (-1063) | Matthias Krack | Rename arch files | ||
| 4944ef1 (-1064) | Sebastian Muraru | Update tool_kit.sh | ||
| 60a779e (-1065) | Frederick Stein | Refactor mo_set_p_type and cp_fm_p_type (#2400) | ||
| 8538f92 (-1066) | Matthias Krack | Update Darwin arch files | ||
| 8018760 (-1067) | Matthias Krack | New ARM64 arch files for Apple M1 (Darwin, MacOS Ventura) | ||
| 9a05e22 (-1068) | Matthias Krack | Adapt linker syntax for MacOS | ||
| fdee58b (-1069) | OK | empty | Matthias Krack | Update ARM64 arch file for Apple M1 (Ventura) |
| d600294 (-1070) | OK | empty | Ole Schütt | Dashboard: Add test for ARM64 |
| 7b1b5d1 (-1071) | Ole Schütt | Docker: Add test for ARM64 | ||
| 8586a61 (-1072) | Ole Schütt | Docker: Simplify generate_dockerfiles.py | ||
| a374e79 (-1073) | OK | empty | Matthias Krack | Remove declaration of unused variable |
| 0a00cb9 (-1074) | Matthias Krack | Consolidate SCCS implementation | ||
| 32b3984 (-1075) | OK | empty | Frederick Stein | Refactoring (#2392) |
| d7412ee (-1076) | OK | empty | Ole Schütt | Docker: Add draft for Dockerfile.test_cmake |
| 9ad87fd (-1077) | Frederick Stein | Improve numerical stability of quartically-scaling SOS-MP2/RPA gradients (#2390) | ||
| a213519 (-1078) | OK | empty | Juerg Hutter | Add ground state forces to TDDFPT forces in property calculation (#2386) |
| 0a7d28b (-1079) | OK | empty | Ole Schütt | precommit: Check copyright banner of cmake files |
| 786bc82 (-1080) | Ole Schütt | precommit: Switch from markdownlint to mdformat | ||
| f95d3a4 (-1081) | Ole Schütt | precommit: Migration Docker image to artifact registry | ||
| f43f781 (-1082) | Frederick Stein | Fix dashboard (#2385) | ||
| e58a972 (-1083) | OK | empty | Frederick Stein | Refactoring (#2382) |
| 4083d96 (-1084) | OK | empty | Juerg Hutter | Bug Fix Output of TD forces for parallel runs (#2381) |
| f36b488 (-1085) | OK | empty | Ole Schütt | Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04 |
| 5fb3b11 (-1086) | Ole Schütt | Toolchain: Speedup ELPA build | ||
| b0f1689 (-1087) | OK | empty | Taillefumier Mathieu | Use cmake to build cp2k |
| bb1178b (-1088) | Juerg Hutter | More tests on GAPW Linres (#2377) | ||
| 3da2cc5 (-1089) | Frederick Stein | Fix threshold | ||
| 479ae5a (-1090) | Frederick Stein | Fix group_size /= 1 | ||
| 0078135 (-1091) | OK | empty | Frederick Stein | Fix and improve RPA and SOS-MP2 gradients (#2375) |
| 3a41019 (-1092) | Frederick Stein | Fix missing library with HIP (#2356) | ||
| a3b6180 (-1093) | OK | empty | abussy | Updated Eiger arch file |
| d71249d (-1094) | OK | empty | Matthias Krack | Update arch files (QUIP 0.9.10) |
| 5c6c216 (-1095) | OK | empty | Matthias Krack | Update arch files (ELPA 2022.05.001) |
| 331359a (-1096) | Ole Schütt | Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu20.04 and disable CUDA JIT cache | ||
| 1d3909a (-1097) | Ole Schütt | regtesting: Call nvidia-smi and rocm-smi when available | ||
| 10874d4 (-1098) | Juerg Hutter | GAPW ADMM Linres: bugfixes (#2371) | ||
| 26c4836 (-1099) | Ole Schütt | Toolchain: Upgrade to ELPA 2022.05.001 | ||
| 3afb8bf (-1100) | OK | empty | Ole Schütt | Toolchain: Upgrade to QUIP 0.9.10 |
| 34639cb (-1101) | OK | empty | abussy | RPA| Use QS%EPS_PGF_ORB for 3c ints/derivs |
| bdcfe89 (-1102) | OK | empty | Juerg Hutter | K ADMM basis (#2367) |
| 2940f7c (-1103) | OK | empty | Juerg Hutter | New algorithm to calculate particle states in NTO analysis (#2366) |
| cb0f57c (-1104) | OK | empty | Juerg Hutter | Fix printing of forces (restrict to single thread) (#2365) |
| b050198 (-1105) | Juerg Hutter | Excited state forces as property in TDDFT (#2363) | ||
| 4ad85c1 (-1106) | Matthias Krack | Update arch files (LIBXC 6.0.0) | ||
| 9400c5a (-1107) | OK | empty | Frederick Stein | Bump LibXC to version 6.0.0 (#2358) |
| 5ffa32a (-1108) | OK | empty | Alfio Lazzaro | Update README.md |
| 8d96446 (-1109) | OK | empty | Matthias Krack | Update arch file |
| 672e157 (-1110) | OK | empty | Matthias Krack | Define FFTW_ROOT if not set yet |
| 26e92f6 (-1111) | Matthias Krack | Fix for FFTW detection | ||
| a82625b (-1112) | abussy | RPA| Very minor memory opt in low-scaling forces | ||
| 655fccd (-1113) | Ole Schütt | pw: Add missing ifdefs for __NO_OFFLOAD_PW | ||
| 1f91672 (-1114) | Ole Schütt | Stop using OpenMP in .cu files to accommodate HIP | ||
| e6ae667 (-1115) | OK | empty | Matthias Krack | Fix undefined reference to pw_release |
| 7d91dcf (-1116) | abussy | Adapted RI-HFX single node benchmark input | ||
| cea20fb (-1117) | OK | empty | Juerg Hutter | GAPW: towards response and TDDFT forces (#2345) |
| 16f0f40 (-1118) | OK | empty | Frederick Stein | Fix conventions |
| 5c163be (-1119) | Juerg Hutter | Active Space Interface: update to latest version (Max) (#2346) | ||
| e64daf4 (-1120) | OK | empty | mattiatj | RTP gauges (#2343) |
| 5277e49 (-1121) | Frederick Stein | Continue refactoring of pw_type (#2340) | ||
| c46dbb5 (-1122) | OK | empty | Frederick Stein | Fix regtests |
| 602e593 (-1123) | abussy | RI-HFX| more consistent GPU memory usage SCF/force | ||
| c173108 (-1124) | Frederick Stein | WFC: Add the option to set gap and range externally for RPA/SOS-MP2 (#2339) | ||
| aeeea1b (-1125) | Ole Schütt | Adjust tolerance of QS/regtest-dcdft-force/N2_t08.inp | ||
| ee6c3aa (-1126) | OK | empty | Ole Schütt | Offload: Fix enum vs int mix-up |
| 9c6658e (-1127) | Ole Schütt | Adjust tolerance of TABPOT tests | ||
| dab83a3 (-1128) | Ole Schütt | Add qs_rho_unset_rho_a() to avoid passing NULL() to qs_rho_set() | ||
| 423c700 (-1129) | Ole Schütt | Avoid passing NULL() to xc_calc_2nd_deriv() | ||
| 292dde1 (-1130) | Ole Schütt | Make cell_to_index OPTIONAL in build_core_ppl/ppnl | ||
| cf8611f (-1131) | Ole Schütt | Make charges OPTIONAL in write_fist_particle_coordinates() | ||
| 064a506 (-1132) | Ole Schütt | Conventions: Add check for passing NULL() as argument | ||
| c613f8c (-1133) | Ole Schütt | Conventions: Add types to analyze_gfortran_ast.py | ||
| a8d1194 (-1134) | Ole Schütt | Conventions: Reformat analyze_gfortran_ast.py | ||
| f51da1b (-1135) | OK | empty | Frederick Stein | Prevent case that ortho is not associated |
| 6df1cbb (-1136) | Da Teng | Forcefield: Add table potential type TABPOT | ||
| 829ad49 (-1137) | Frederick Stein | Remove null pointers if they are passed as optional arguments (#2332) | ||
| e4f847e (-1138) | OK | empty | Ole Schütt | Add missing libint dependency to DC-DFT and EC tests |
| 26180e8 (-1139) | OK | empty | abussy | RI-HFX| better memory usage when printing RI-HFX |
| 8c0411e (-1140) | OK | empty | Matthias Krack | Resort to leak check only |
| 5278d96 (-1141) | Matthias Krack | Resort to leak check only | ||
| 91e7af0 (-1142) | Fabian Belleflamme | EC| Adjust regtest and coding convention | ||
| e7ab7ad (-1143) | OK | empty | Matthias Krack | Disable libvori and libxsmm explicitly for Darwin-aarch64 |
| f5e83b7 (-1144) | OK | empty | Tiziano Müller | data: add pob-rev2 basis sets and ECP (#2315) |
| eb72e4c (-1145) | OK | empty | fbelle | EC| Variational Density-Corrected DFT (DFT) (#2322) |
| 454c284 (-1146) | OK | empty | Matthias Krack | Fix invalid FFTW include path |
| 4505659 (-1147) | Frederick Stein | Fix convention checker and threshold (#2324) | ||
| c2dc0ed (-1148) | OK | empty | Frederick Stein | Make pointers contiguous to fix gcc8 (#2319) |
| b41f84f (-1149) | OK | empty | abussy | RI-HFX| minor memory usage improvement |
| 8b06a4d (-1150) | Matthias Krack | Add toolchain flag for MPICH device | ||
| 77a50e6 (-1151) | OK | empty | Frederick Stein | Fix intel compiler |
| 68e7d5f (-1152) | Ole Schütt | Toolchain: Hardcode cp2k.org in download helper | ||
| d6c4295 (-1153) | Ole Schütt | Toolchain: Download all package from cp2k.org | ||
| efffbaa (-1154) | Ole Schütt | Toolchain: Remove options for installing development versions | ||
| 8ad26fd (-1155) | Frederick Stein | Refactor the PW package (#2316) | ||
| 9368edd (-1156) | OK | empty | Matthias Krack | Fix generic build for ELPA |
| b7650e8 (-1157) | Matthias Krack | Enable toolchain build for target CPU with Intel | ||
| 5e8e3f3 (-1158) | Matthias Krack | Restrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native` | ||
| 1f20e2b (-1159) | Matthias Krack | Restrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native` | ||
| 270e00f (-1160) | Matthias Krack | Enable toolchain build for target CPU | ||
| a1070fe (-1161) | OK | empty | Matthias Krack | Update arch files |
| 38c8f40 (-1162) | Matthias Krack | Move -fsanitize flag | ||
| e2bd27a (-1163) | OK | empty | Matthias Krack | Update arch file for leak check |
| 848fd4f (-1164) | OK | empty | Matthias Krack | Fix syntax error |
| 2616d1f (-1165) | OK | empty | Ole Schütt | Dashboard: Add address sanitizer test |
| df0696d (-1166) | Ole Schütt | Make address sanitizer happy | ||
| faca744 (-1167) | Ole Schütt | Docker: Add address sanitizer test | ||
| 99df2e6 (-1168) | OK | empty | Matthias Krack | Update arch file |
| a07564e (-1169) | Matthias Krack | Switch to latest cmake release 3.24.2 | ||
| 78096bc (-1170) | OK | empty | Matthias Krack | Switch to latest OpenMPI release 4.1.4 |
| 2a8b4f8 (-1171) | OK | empty | Matthias Krack | Switch to latest GNU compiler release 12.2.0 |
| b3da734 (-1172) | Frederick Stein | Refactor accessing components of the matrix struct | ||
| 556e6c8 (-1173) | OK | empty | Frederick Stein | Further refactoring of the fm package (#2294) |
| fb438e6 (-1174) | OK | empty | Matthias Krack | Make exponent integer and add more validity checks |
| 948733f (-1175) | OK | empty | abussy | RI-HFX| Added PRINT section for density and RI integrals |
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Page last updated: 2024-05-17T03:10:28